[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C26H26N2O3S — CID 23999771

IUPAC[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCn1c2ccccc2c2cc(NC(=O)C(C)OC(=O)c3cc4c(s3)CCCC4)ccc21
InChIInChI=1S/C26H26N2O3S/c1-3-28-21-10-6-5-9-19(21)20-15-18(12-13-22(20)28)27-25(29)16(2)31-26(30)24-14-17-8-4-7-11-23(17)32-24/h5-6,9-10,12-16H,3-4,7-8,11H2,1-2H3,(H,27,29)
InChIKeyCVXRPDJYZUUIFV-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.94
Rot. Bonds5

About [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 23999771) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID23999771
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCn1c2ccccc2c2cc(NC(=O)C(C)OC(=O)c3cc4c(s3)CCCC4)ccc21
InChIInChI=1S/C26H26N2O3S/c1-3-28-21-10-6-5-9-19(21)20-15-18(12-13-22(20)28)27-25(29)16(2)31-26(30)24-14-17-8-4-7-11-23(17)32-24/h5-6,9-10,12-16H,3-4,7-8,11H2,1-2H3,(H,27,29)
InChIKeyCVXRPDJYZUUIFV-UHFFFAOYSA-N
XLogP5.94
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351934
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505585
(1-anilino-1-oxopropan-2-yl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509431
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238358
[1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23773779
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623230
[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23744651
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238550
[(2R)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7274848
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7649986
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351931
[(2R)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 2452104

Frequently Asked Questions

What is the IUPAC name of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 23999771) is [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCn1c2ccccc2c2cc(NC(=O)C(C)OC(=O)c3cc4c(s3)CCCC4)ccc21.
What is the InChIKey of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is CVXRPDJYZUUIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-3-28-21-10-6-5-9-19(21)20-15-18(12-13-22(20)28)27-25(29)16(2)31-26(30)24-14-17-8-4-7-11-23(17)32-24/h5-6,9-10,12-16H,3-4,7-8,11H2,1-2H3,(H,27,29).
What are the key properties of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23999771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).