(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone

C14H14N2OS — CID 66603691

IUPAC(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone
SMILESNc1sc2c(c1C(=O)c1cccnc1)CCCC2
InChIInChI=1S/C14H14N2OS/c15-14-12(10-5-1-2-6-11(10)18-14)13(17)9-4-3-7-16-8-9/h3-4,7-8H,1-2,5-6,15H2
InChIKeyAXYGQCUWXPVYAD-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.84
Rot. Bonds2

About (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone

(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone (PubChem CID 66603691) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone.

Molecular Properties

Compound Name(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone
PubChem CID66603691
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone
SMILESNc1sc2c(c1C(=O)c1cccnc1)CCCC2
InChIInChI=1S/C14H14N2OS/c15-14-12(10-5-1-2-6-11(10)18-14)13(17)9-4-3-7-16-8-9/h3-4,7-8H,1-2,5-6,15H2
InChIKeyAXYGQCUWXPVYAD-UHFFFAOYSA-N
XLogP2.84
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 843554
(2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone
CID 10862217
(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(3-fluorophenyl)methanone
CID 11129084
(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(4-methylphenyl)methanone
CID 860207
benzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 139994449
4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile
CID 10858964
N-[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 17172854
2-amino-N,N-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 43174823
2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 5151249
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-methyl-1H-indol-3-yl)methanone
CID 66603492
3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
CID 119351514
2-acetamido-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23988053

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone?
The IUPAC name of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone (CID 66603691) is (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone.
What is the SMILES notation for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone?
The canonical SMILES for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone is Nc1sc2c(c1C(=O)c1cccnc1)CCCC2.
What is the InChIKey of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone?
The InChIKey is AXYGQCUWXPVYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c15-14-12(10-5-1-2-6-11(10)18-14)13(17)9-4-3-7-16-8-9/h3-4,7-8H,1-2,5-6,15H2.
What are the key properties of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone?
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone has a molecular weight of 258.35 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone is sourced from PubChem (CID 66603691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).