2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one

C43H36N2O3S2 — CID 174482837

IUPAC2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one
SMILESCCn1c2ccc(C(=O)c3cccs3)cc2c2cc(C(C)C(=O)C(C)c3ccc4c(c3)c3cc(C(=O)c5cccs5)ccc3n4CC)ccc21
InChIInChI=1S/C43H36N2O3S2/c1-5-44-35-15-11-27(21-31(35)33-23-29(13-17-37(33)44)42(47)39-9-7-19-49-39)25(3)41(46)26(4)28-12-16-36-32(22-28)34-24-30(14-18-38(34)45(36)6-2)43(48)40-10-8-20-50-40/h7-26H,5-6H2,1-4H3
InChIKeyXMAMNHSILQCWBL-UHFFFAOYSA-N
MW692.91 g/mol
LogP11.00
Rot. Bonds10

About 2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one

2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one (PubChem CID 174482837) has the molecular formula C43H36N2O3S2 and a molecular weight of 692.91 g/mol. Its IUPAC name is 2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one
PubChem CID174482837
Molecular FormulaC43H36N2O3S2
Molecular Weight692.91 g/mol
Exact Mass692.22
IUPAC Name2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one
SMILESCCn1c2ccc(C(=O)c3cccs3)cc2c2cc(C(C)C(=O)C(C)c3ccc4c(c3)c3cc(C(=O)c5cccs5)ccc3n4CC)ccc21
InChIInChI=1S/C43H36N2O3S2/c1-5-44-35-15-11-27(21-31(35)33-23-29(13-17-37(33)44)42(47)39-9-7-19-49-39)25(3)41(46)26(4)28-12-16-36-32(22-28)34-24-30(14-18-38(34)45(36)6-2)43(48)40-10-8-20-50-40/h7-26H,5-6H2,1-4H3
InChIKeyXMAMNHSILQCWBL-UHFFFAOYSA-N
XLogP11.00
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone
CID 142711765
[(E)-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]ethylideneamino] acetate
CID 89111826
[(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
[(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate
CID 59500062
[9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone
CID 156761518
[9-(2-ethoxyethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone
CID 118109530
[(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118902034
[4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone
CID 70586978
N-hydroxy-2-[3-(thiophene-2-carbonyl)phenyl]propanamide
CID 21391750
1-(6-acetyl-9-ethylcarbazol-3-yl)ethanone
CID 622083
(9-ethylcarbazol-3-yl)-(2-ethylphenyl)methanone
CID 141364067
[1-amino-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]indol-5-yl]-thiophen-2-ylmethanone
CID 151518551

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one?
The IUPAC name of 2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one (CID 174482837) is 2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one is CCn1c2ccc(C(=O)c3cccs3)cc2c2cc(C(C)C(=O)C(C)c3ccc4c(c3)c3cc(C(=O)c5cccs5)ccc3n4CC)ccc21.
What is the InChIKey of 2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one?
The InChIKey is XMAMNHSILQCWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N2O3S2/c1-5-44-35-15-11-27(21-31(35)33-23-29(13-17-37(33)44)42(47)39-9-7-19-49-39)25(3)41(46)26(4)28-12-16-36-32(22-28)34-24-30(14-18-38(34)45(36)6-2)43(48)40-10-8-20-50-40/h7-26H,5-6H2,1-4H3.
What are the key properties of 2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one?
2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one has a molecular weight of 692.91 g/mol, XLogP of 11.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one is sourced from PubChem (CID 174482837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).