2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C26H22N2OS — CID 20998170

IUPAC2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1ccc(-c2c/c(=N\c3sc4c(c3C#N)CCCC4)c3cc(C)ccc3o2)cc1
InChIInChI=1S/C26H22N2OS/c1-16-7-10-18(11-8-16)24-14-22(20-13-17(2)9-12-23(20)29-24)28-26-21(15-27)19-5-3-4-6-25(19)30-26/h7-14H,3-6H2,1-2H3/b28-22+
InChIKeyPUVMDXMCHSDOFB-XAYXJRQQSA-N
MW410.54 g/mol
LogP6.76
Rot. Bonds2

About 2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 20998170) has the molecular formula C26H22N2OS and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID20998170
Molecular FormulaC26H22N2OS
Molecular Weight410.54 g/mol
Exact Mass410.15
IUPAC Name2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1ccc(-c2c/c(=N\c3sc4c(c3C#N)CCCC4)c3cc(C)ccc3o2)cc1
InChIInChI=1S/C26H22N2OS/c1-16-7-10-18(11-8-16)24-14-22(20-13-17(2)9-12-23(20)29-24)28-26-21(15-27)19-5-3-4-6-25(19)30-26/h7-14H,3-6H2,1-2H3/b28-22+
InChIKeyPUVMDXMCHSDOFB-XAYXJRQQSA-N
XLogP6.76
TPSA49.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5410183
6-methyl-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)chromen-4-imine
CID 5146613
2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 137065290
2-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135579139
2-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-6-methylchromen-4-imine
CID 2239413
4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid
CID 50885603
4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile
CID 6424413
(E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate
CID 20998193
(2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide
CID 46496373
2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 1050886
2-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 1095590
6-chloro-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-phenylchromene-3-carboxamide
CID 23880806

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 20998170) is 2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1ccc(-c2c/c(=N\c3sc4c(c3C#N)CCCC4)c3cc(C)ccc3o2)cc1.
What is the InChIKey of 2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is PUVMDXMCHSDOFB-XAYXJRQQSA-N. The full InChI is InChI=1S/C26H22N2OS/c1-16-7-10-18(11-8-16)24-14-22(20-13-17(2)9-12-23(20)29-24)28-26-21(15-27)19-5-3-4-6-25(19)30-26/h7-14H,3-6H2,1-2H3/b28-22+.
What are the key properties of 2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 410.54 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 20998170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).