2-amino-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C9H9FN2S — CID 164878827

IUPAC2-amino-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c1CCCC2F
InChIInChI=1S/C9H9FN2S/c10-7-3-1-2-5-6(4-11)9(12)13-8(5)7/h7H,1-3,12H2
InChIKeyKMUHKIXGWOLGOZ-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.55
Rot. Bonds

About 2-amino-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 164878827) has the molecular formula C9H9FN2S and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-amino-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID164878827
Molecular FormulaC9H9FN2S
Molecular Weight196.25 g/mol
Exact Mass196.05
IUPAC Name2-amino-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c1CCCC2F
InChIInChI=1S/C9H9FN2S/c10-7-3-1-2-5-6(4-11)9(12)13-8(5)7/h7H,1-3,12H2
InChIKeyKMUHKIXGWOLGOZ-UHFFFAOYSA-N
XLogP2.55
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile
CID 78382
2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 591762
2-Amino-4,4-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 79841256
2-amino-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile
CID 601417
2-Amino-3-cyano-4-methyl-5-phenylthiophene
CID 308248
2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 591744
2-Amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile
CID 591807
2-amino-4H,5H,6H,7H,8H-cyclohepta(b)thiophene-3-carbonitrile
CID 605976
2-Amino-4,5-dimethyl-thiophene-3-carbonitrile
CID 290236
2-amino-4H,5H,6H-cyclopenta(b)thiophene-3-carbonitrile
CID 258182
2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 616417
2-Amino-4,5,6,7-tetrahydro-6-propylbenzo[b]thiophene-3-carbonitrile
CID 2887397

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 164878827) is 2-amino-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c1CCCC2F.
What is the InChIKey of 2-amino-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is KMUHKIXGWOLGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2S/c10-7-3-1-2-5-6(4-11)9(12)13-8(5)7/h7H,1-3,12H2.
What are the key properties of 2-amino-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-amino-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 196.25 g/mol, XLogP of 2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 164878827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).