2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

C25H24N4S2 — CID 134600648

IUPAC2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c1CCC(Nc1sc3c(c1C#N)CCC(c1ccccc1)C3)CC2
InChIInChI=1S/C25H24N4S2/c26-13-20-18-10-7-17(8-11-22(18)30-24(20)28)29-25-21(14-27)19-9-6-16(12-23(19)31-25)15-4-2-1-3-5-15/h1-5,16-17,29H,6-12,28H2
InChIKeyKCQWVOMKCUXPIG-UHFFFAOYSA-N
MW444.63 g/mol
LogP5.77
Rot. Bonds3

About 2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile (PubChem CID 134600648) has the molecular formula C25H24N4S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is 2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
PubChem CID134600648
Molecular FormulaC25H24N4S2
Molecular Weight444.63 g/mol
Exact Mass444.14
IUPAC Name2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c1CCC(Nc1sc3c(c1C#N)CCC(c1ccccc1)C3)CC2
InChIInChI=1S/C25H24N4S2/c26-13-20-18-10-7-17(8-11-22(18)30-24(20)28)29-25-21(14-27)19-9-6-16(12-23(19)31-25)15-4-2-1-3-5-15/h1-5,16-17,29H,6-12,28H2
InChIKeyKCQWVOMKCUXPIG-UHFFFAOYSA-N
XLogP5.77
TPSA85.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.63
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile with MolForge

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Related Compounds

2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 95970180
(1R,6S)-6-[[(6S)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 98337359
2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 22782159
N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide
CID 23889098
3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 23746195
(6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98470321
methyl 2-acetamido-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22339816
[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23742511
N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18911381
[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23744879
4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53292197
methyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23858375

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
The IUPAC name of 2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile (CID 134600648) is 2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
The canonical SMILES for 2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile is N#Cc1c(N)sc2c1CCC(Nc1sc3c(c1C#N)CCC(c1ccccc1)C3)CC2.
What is the InChIKey of 2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
The InChIKey is KCQWVOMKCUXPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4S2/c26-13-20-18-10-7-17(8-11-22(18)30-24(20)28)29-25-21(14-27)19-9-6-16(12-23(19)31-25)15-4-2-1-3-5-15/h1-5,16-17,29H,6-12,28H2.
What are the key properties of 2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile has a molecular weight of 444.63 g/mol, XLogP of 5.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile is sourced from PubChem (CID 134600648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).