2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C39H33N5OS2 — CID 132572822

IUPAC2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(N(c2ccc(/N=C/c3sc4c(c3C#N)CCCC4)cc2)c2ccc(/N=C/c3sc4c(c3C#N)CCCC4)cc2)cc1
InChIInChI=1S/C39H33N5OS2/c1-45-31-20-18-30(19-21-31)44(28-14-10-26(11-15-28)42-24-38-34(22-40)32-6-2-4-8-36(32)46-38)29-16-12-27(13-17-29)43-25-39-35(23-41)33-7-3-5-9-37(33)47-39/h10-21,24-25H,2-9H2,1H3/b42-24+,43-25+
InChIKeyDYZKIMAEOBZOTN-FFVIWPAXSA-N
MW651.86 g/mol
LogP10.29
Rot. Bonds8

About 2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 132572822) has the molecular formula C39H33N5OS2 and a molecular weight of 651.86 g/mol. Its IUPAC name is 2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID132572822
Molecular FormulaC39H33N5OS2
Molecular Weight651.86 g/mol
Exact Mass651.21
IUPAC Name2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(N(c2ccc(/N=C/c3sc4c(c3C#N)CCCC4)cc2)c2ccc(/N=C/c3sc4c(c3C#N)CCCC4)cc2)cc1
InChIInChI=1S/C39H33N5OS2/c1-45-31-20-18-30(19-21-31)44(28-14-10-26(11-15-28)42-24-38-34(22-40)32-6-2-4-8-36(32)46-38)29-16-12-27(13-17-29)43-25-39-35(23-41)33-7-3-5-9-37(33)47-39/h10-21,24-25H,2-9H2,1H3/b42-24+,43-25+
InChIKeyDYZKIMAEOBZOTN-FFVIWPAXSA-N
XLogP10.29
TPSA84.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.86
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 132572822) is 2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is COc1ccc(N(c2ccc(/N=C/c3sc4c(c3C#N)CCCC4)cc2)c2ccc(/N=C/c3sc4c(c3C#N)CCCC4)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is DYZKIMAEOBZOTN-FFVIWPAXSA-N. The full InChI is InChI=1S/C39H33N5OS2/c1-45-31-20-18-30(19-21-31)44(28-14-10-26(11-15-28)42-24-38-34(22-40)32-6-2-4-8-36(32)46-38)29-16-12-27(13-17-29)43-25-39-35(23-41)33-7-3-5-9-37(33)47-39/h10-21,24-25H,2-9H2,1H3/b42-24+,43-25+.
What are the key properties of 2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 651.86 g/mol, XLogP of 10.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 132572822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).