2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C31H27N3O2S — CID 137173889

IUPAC2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cccc2c(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)c(-c3ccccc3)[nH]c12
InChIInChI=1S/C31H27N3O2S/c1-36-25-17-10-16-22-24(28(34-29(22)25)20-11-4-2-5-12-20)19-32-31-27(23-15-8-9-18-26(23)37-31)30(35)33-21-13-6-3-7-14-21/h2-7,10-14,16-17,19,34H,8-9,15,18H2,1H3,(H,33,35)
InChIKeyLWXHKQYHQFUIAR-UHFFFAOYSA-N
MW505.64 g/mol
LogP7.79
Rot. Bonds6

About 2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137173889) has the molecular formula C31H27N3O2S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID137173889
Molecular FormulaC31H27N3O2S
Molecular Weight505.64 g/mol
Exact Mass505.18
IUPAC Name2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cccc2c(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)c(-c3ccccc3)[nH]c12
InChIInChI=1S/C31H27N3O2S/c1-36-25-17-10-16-22-24(28(34-29(22)25)20-11-4-2-5-12-20)19-32-31-27(23-15-8-9-18-26(23)37-31)30(35)33-21-13-6-3-7-14-21/h2-7,10-14,16-17,19,34H,8-9,15,18H2,1H3,(H,33,35)
InChIKeyLWXHKQYHQFUIAR-UHFFFAOYSA-N
XLogP7.79
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-tert-butyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137027129
N-[4-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]acetamide
CID 137029716
2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137162369
(6S)-6-tert-butyl-2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137085913
N-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-4-methylbenzamide
CID 137029695
N-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137047378
2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126023201
2-[(2,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126021734
N-(3,4-dimethylphenyl)-2-[(2-hydroxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 135718831
N-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126017772
(6S)-6-tert-butyl-2-[(2-methoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126083310
2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137051448

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137173889) is 2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cccc2c(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)c(-c3ccccc3)[nH]c12.
What is the InChIKey of 2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LWXHKQYHQFUIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O2S/c1-36-25-17-10-16-22-24(28(34-29(22)25)20-11-4-2-5-12-20)19-32-31-27(23-15-8-9-18-26(23)37-31)30(35)33-21-13-6-3-7-14-21/h2-7,10-14,16-17,19,34H,8-9,15,18H2,1H3,(H,33,35).
What are the key properties of 2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 7.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137173889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).