2-[3-[(2E)-2-acetyloxyiminopropanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]ethyl acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] benzoate

C99H88N6O14S3 — CID 172950996

IUPAC2-[3-[(2E)-2-acetyloxyiminopropanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]ethyl acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] benzoate
SMILESCC(=O)OCCn1c2ccc(C(=O)/C(C)=N/OC(C)=O)cc2c2cc(C(=O)c3cccs3)ccc21.CCCCCCn1c2ccc(C(=O)/C(=N/OC(=O)c3ccccc3)c3ccccc3C)cc2c2cc(C(=O)c3cccs3)ccc21.CCCCCCn1c2ccc(C(=O)/C(=N/OC(C)=O)c3ccccc3C)cc2c2cc(C(=O)c3cccs3)ccc21
InChIInChI=1S/C39H34N2O4S.C34H32N2O4S.C26H22N2O6S/c1-3-4-5-11-22-41-33-20-18-28(37(42)35-17-12-23-46-35)24-31(33)32-25-29(19-21-34(32)41)38(43)36(30-16-10-9-13-26(30)2)40-45-39(44)27-14-7-6-8-15-27;1-4-5-6-9-18-36-29-16-14-24(33(38)31-13-10-19-41-31)20-27(29)28-21-25(15-17-30(28)36)34(39)32(35-40-23(3)37)26-12-8-7-11-22(26)2;1-15(27-34-17(3)30)25(31)18-6-8-22-20(13-18)21-14-19(26(32)24-5-4-12-35-24)7-9-23(21)28(22)10-11-33-16(2)29/h6-10,12-21,23-25H,3-5,11,22H2,1-2H3;7-8,10-17,19-21H,4-6,9,18H2,1-3H3;4-9,12-14H,10-11H2,1-3H3/b40-36+;35-32+;27-15+
InChIKeyHEJDQBXIPYXMEQ-OJPSCCHESA-N
MW1682.02 g/mol
LogP22.32
Rot. Bonds31

About 2-[3-[(2E)-2-acetyloxyiminopropanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]ethyl acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] benzoate

2-[3-[(2E)-2-acetyloxyiminopropanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]ethyl acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] benzoate (PubChem CID 172950996) has the molecular formula C99H88N6O14S3 and a molecular weight of 1682.02 g/mol. Its IUPAC name is 2-[3-[(2E)-2-acetyloxyiminopropanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]ethyl acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] benzoate.

Molecular Properties

Compound Name2-[3-[(2E)-2-acetyloxyiminopropanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]ethyl acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] benzoate
PubChem CID172950996
Molecular FormulaC99H88N6O14S3
Molecular Weight1682.02 g/mol
Exact Mass1680.55
IUPAC Name2-[3-[(2E)-2-acetyloxyiminopropanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]ethyl acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] benzoate
SMILESCC(=O)OCCn1c2ccc(C(=O)/C(C)=N/OC(C)=O)cc2c2cc(C(=O)c3cccs3)ccc21.CCCCCCn1c2ccc(C(=O)/C(=N/OC(=O)c3ccccc3)c3ccccc3C)cc2c2cc(C(=O)c3cccs3)ccc21.CCCCCCn1c2ccc(C(=O)/C(=N/OC(C)=O)c3ccccc3C)cc2c2cc(C(=O)c3cccs3)ccc21
InChIInChI=1S/C39H34N2O4S.C34H32N2O4S.C26H22N2O6S/c1-3-4-5-11-22-41-33-20-18-28(37(42)35-17-12-23-46-35)24-31(33)32-25-29(19-21-34(32)41)38(43)36(30-16-10-9-13-26(30)2)40-45-39(44)27-14-7-6-8-15-27;1-4-5-6-9-18-36-29-16-14-24(33(38)31-13-10-19-41-31)20-27(29)28-21-25(15-17-30(28)36)34(39)32(35-40-23(3)37)26-12-8-7-11-22(26)2;1-15(27-34-17(3)30)25(31)18-6-8-22-20(13-18)21-14-19(26(32)24-5-4-12-35-24)7-9-23(21)28(22)10-11-33-16(2)29/h6-10,12-21,23-25H,3-5,11,22H2,1-2H3;7-8,10-17,19-21H,4-6,9,18H2,1-3H3;4-9,12-14H,10-11H2,1-3H3/b40-36+;35-32+;27-15+
InChIKeyHEJDQBXIPYXMEQ-OJPSCCHESA-N
XLogP22.32
TPSA259.49 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds31
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001682.02
LogP ≤ 522.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-[(2E)-2-acetyloxyiminopropanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]ethyl acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] benzoate with MolForge

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Related Compounds

[(E)-1-[9-hexyl-6-(1-thiophen-2-ylethenyl)carbazol-3-yl]ethylideneamino] acetate
CID 172920003
[(E)-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]ethylideneamino] acetate
CID 89111826
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 123819915
[(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118902034
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate
CID 156846309
[9-(2-ethoxyethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone
CID 118109530
[(E)-[2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxo-1-phenylethylidene]amino] acetate;[(E)-1-[9-butyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] furan-2-carboxylate;[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-1-[9-methyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 172984038
ethane;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 144561442
2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid
CID 135031024
[1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate
CID 123957224
[(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[(9Z)-9-acetyloxyimino-9-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]nonyl]carbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
CID 59271180
[(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate
CID 166654186

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2E)-2-acetyloxyiminopropanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]ethyl acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] benzoate?
The IUPAC name of 2-[3-[(2E)-2-acetyloxyiminopropanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]ethyl acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] benzoate (CID 172950996) is 2-[3-[(2E)-2-acetyloxyiminopropanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]ethyl acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] benzoate.
What is the SMILES notation for 2-[3-[(2E)-2-acetyloxyiminopropanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]ethyl acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] benzoate?
The canonical SMILES for 2-[3-[(2E)-2-acetyloxyiminopropanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]ethyl acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] benzoate is CC(=O)OCCn1c2ccc(C(=O)/C(C)=N/OC(C)=O)cc2c2cc(C(=O)c3cccs3)ccc21.CCCCCCn1c2ccc(C(=O)/C(=N/OC(=O)c3ccccc3)c3ccccc3C)cc2c2cc(C(=O)c3cccs3)ccc21.CCCCCCn1c2ccc(C(=O)/C(=N/OC(C)=O)c3ccccc3C)cc2c2cc(C(=O)c3cccs3)ccc21.
What is the InChIKey of 2-[3-[(2E)-2-acetyloxyiminopropanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]ethyl acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] benzoate?
The InChIKey is HEJDQBXIPYXMEQ-OJPSCCHESA-N. The full InChI is InChI=1S/C39H34N2O4S.C34H32N2O4S.C26H22N2O6S/c1-3-4-5-11-22-41-33-20-18-28(37(42)35-17-12-23-46-35)24-31(33)32-25-29(19-21-34(32)41)38(43)36(30-16-10-9-13-26(30)2)40-45-39(44)27-14-7-6-8-15-27;1-4-5-6-9-18-36-29-16-14-24(33(38)31-13-10-19-41-31)20-27(29)28-21-25(15-17-30(28)36)34(39)32(35-40-23(3)37)26-12-8-7-11-22(26)2;1-15(27-34-17(3)30)25(31)18-6-8-22-20(13-18)21-14-19(26(32)24-5-4-12-35-24)7-9-23(21)28(22)10-11-33-16(2)29/h6-10,12-21,23-25H,3-5,11,22H2,1-2H3;7-8,10-17,19-21H,4-6,9,18H2,1-3H3;4-9,12-14H,10-11H2,1-3H3/b40-36+;35-32+;27-15+.
What are the key properties of 2-[3-[(2E)-2-acetyloxyiminopropanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]ethyl acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] benzoate?
2-[3-[(2E)-2-acetyloxyiminopropanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]ethyl acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] benzoate has a molecular weight of 1682.02 g/mol, XLogP of 22.32, 31 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2E)-2-acetyloxyiminopropanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]ethyl acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[9-hexyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] benzoate is sourced from PubChem (CID 172950996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).