2-[(2-iodophenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

C17H17IN2S — CID 163184701

IUPAC2-[(2-iodophenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
SMILESN#Cc1c(NCc2ccccc2I)sc2c1CCCCC2
InChIInChI=1S/C17H17IN2S/c18-15-8-5-4-6-12(15)11-20-17-14(10-19)13-7-2-1-3-9-16(13)21-17/h4-6,8,20H,1-3,7,9,11H2
InChIKeyLAJPUCYXDMHHOK-UHFFFAOYSA-N
MW408.31 g/mol
LogP5.11
Rot. Bonds3

About 2-[(2-iodophenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

2-[(2-iodophenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile (PubChem CID 163184701) has the molecular formula C17H17IN2S and a molecular weight of 408.31 g/mol. Its IUPAC name is 2-[(2-iodophenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(2-iodophenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
PubChem CID163184701
Molecular FormulaC17H17IN2S
Molecular Weight408.31 g/mol
Exact Mass408.02
IUPAC Name2-[(2-iodophenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
SMILESN#Cc1c(NCc2ccccc2I)sc2c1CCCCC2
InChIInChI=1S/C17H17IN2S/c18-15-8-5-4-6-12(15)11-20-17-14(10-19)13-7-2-1-3-9-16(13)21-17/h4-6,8,20H,1-3,7,9,11H2
InChIKeyLAJPUCYXDMHHOK-UHFFFAOYSA-N
XLogP5.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.31
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 163409288
2-(ethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 57355508
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-iodophenoxy)acetamide
CID 38878526
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-ethylsulfonylbenzamide
CID 7295162
(2S)-2-benzylsulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9459480
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 71300013
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 3834780

Frequently Asked Questions

What is the IUPAC name of 2-[(2-iodophenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
The IUPAC name of 2-[(2-iodophenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile (CID 163184701) is 2-[(2-iodophenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[(2-iodophenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
The canonical SMILES for 2-[(2-iodophenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile is N#Cc1c(NCc2ccccc2I)sc2c1CCCCC2.
What is the InChIKey of 2-[(2-iodophenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
The InChIKey is LAJPUCYXDMHHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2S/c18-15-8-5-4-6-12(15)11-20-17-14(10-19)13-7-2-1-3-9-16(13)21-17/h4-6,8,20H,1-3,7,9,11H2.
What are the key properties of 2-[(2-iodophenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
2-[(2-iodophenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile has a molecular weight of 408.31 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-iodophenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile is sourced from PubChem (CID 163184701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).