2-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C16H15BrN2S — CID 163409288

IUPAC2-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(NCc2cccc(Br)c2)sc2c1CCCC2
InChIInChI=1S/C16H15BrN2S/c17-12-5-3-4-11(8-12)10-19-16-14(9-18)13-6-1-2-7-15(13)20-16/h3-5,8,19H,1-2,6-7,10H2
InChIKeyAQSGPDKICAWLLE-UHFFFAOYSA-N
MW347.28 g/mol
LogP4.87
Rot. Bonds3

About 2-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 163409288) has the molecular formula C16H15BrN2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID163409288
Molecular FormulaC16H15BrN2S
Molecular Weight347.28 g/mol
Exact Mass346.01
IUPAC Name2-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(NCc2cccc(Br)c2)sc2c1CCCC2
InChIInChI=1S/C16H15BrN2S/c17-12-5-3-4-11(8-12)10-19-16-14(9-18)13-6-1-2-7-15(13)20-16/h3-5,8,19H,1-2,6-7,10H2
InChIKeyAQSGPDKICAWLLE-UHFFFAOYSA-N
XLogP4.87
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 57355508
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 35691264
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methylphenyl)propanamide
CID 57399213
5-bromo-2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 2415224
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
2-(4-bromophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 2200903
5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide
CID 4202020
5-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)furan-2-carboxamide
CID 671952
[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909089
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 7770361
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-fluorobenzamide
CID 903396

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 163409288) is 2-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(NCc2cccc(Br)c2)sc2c1CCCC2.
What is the InChIKey of 2-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is AQSGPDKICAWLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2S/c17-12-5-3-4-11(8-12)10-19-16-14(9-18)13-6-1-2-7-15(13)20-16/h3-5,8,19H,1-2,6-7,10H2.
What are the key properties of 2-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 347.28 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 163409288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).