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

C15H19N5S — CID 143626313

IUPAC2-(methylamino)-6-[(1-methylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCNc1sc2c(c1C#N)CCC(NCc1cnn(C)c1)C2
InChIInChI=1S/C15H19N5S/c1-17-15-13(6-16)12-4-3-11(5-14(12)21-15)18-7-10-8-19-20(2)9-10/h8-9,11,17-18H,3-5,7H2,1-2H3
InChIKeyJERQBOSQFDYLGY-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.04
Rot. Bonds4

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

2-(methylamino)-6-[(1-methylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 143626313) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-(methylamino)-6-[(1-methylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(methylamino)-6-[(1-methylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID143626313
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name2-(methylamino)-6-[(1-methylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCNc1sc2c(c1C#N)CCC(NCc1cnn(C)c1)C2
InChIInChI=1S/C15H19N5S/c1-17-15-13(6-16)12-4-3-11(5-14(12)21-15)18-7-10-8-19-20(2)9-10/h8-9,11,17-18H,3-5,7H2,1-2H3
InChIKeyJERQBOSQFDYLGY-UHFFFAOYSA-N
XLogP2.04
TPSA65.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-tert-butyl-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 91679978
N-[(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 60664575
[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate
CID 66942459
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(1-methylpyrazol-4-yl)propanamide
CID 71939552
[(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate
CID 143626225
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 5059414
N-[(1-methylpyrazol-4-yl)methyl]bicyclo[3.1.0]hexan-3-amine
CID 130791747
(7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30854432
3-amino-4-cyclopropyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile
CID 103507777
2-[(1-methylpyrazol-4-yl)methylamino]cyclohexane-1-carbonitrile
CID 62741701
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1-methylpyrazole-4-carboxamide
CID 43599753
(7S)-3-[(1-methylpyrazol-4-yl)methyl]-7-[[3-(trifluoromethoxy)phenyl]methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29150676

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-6-[(1-methylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-(methylamino)-6-[(1-methylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 143626313) is 2-(methylamino)-6-[(1-methylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(methylamino)-6-[(1-methylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(methylamino)-6-[(1-methylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CNc1sc2c(c1C#N)CCC(NCc1cnn(C)c1)C2.
What is the InChIKey of 2-(methylamino)-6-[(1-methylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is JERQBOSQFDYLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-17-15-13(6-16)12-4-3-11(5-14(12)21-15)18-7-10-8-19-20(2)9-10/h8-9,11,17-18H,3-5,7H2,1-2H3.
What are the key properties of 2-(methylamino)-6-[(1-methylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-(methylamino)-6-[(1-methylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 301.42 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-6-[(1-methylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 143626313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).