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

C13H13NOS2 — CID 2535023

IUPAC(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-thiophen-2-ylmethanone
SMILESNc1sc2c(c1C(=O)c1cccs1)CCCC2
InChIInChI=1S/C13H13NOS2/c14-13-11(12(15)10-6-3-7-16-10)8-4-1-2-5-9(8)17-13/h3,6-7H,1-2,4-5,14H2
InChIKeyPLVGUPYLMPDNAR-UHFFFAOYSA-N
MW263.39 g/mol
LogP3.50
Rot. Bonds2

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

(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-thiophen-2-ylmethanone (PubChem CID 2535023) has the molecular formula C13H13NOS2 and a molecular weight of 263.39 g/mol. Its IUPAC name is (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-thiophen-2-ylmethanone
PubChem CID2535023
Molecular FormulaC13H13NOS2
Molecular Weight263.39 g/mol
Exact Mass263.04
IUPAC Name(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-thiophen-2-ylmethanone
SMILESNc1sc2c(c1C(=O)c1cccs1)CCCC2
InChIInChI=1S/C13H13NOS2/c14-13-11(12(15)10-6-3-7-16-10)8-4-1-2-5-9(8)17-13/h3,6-7H,1-2,4-5,14H2
InChIKeyPLVGUPYLMPDNAR-UHFFFAOYSA-N
XLogP3.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.50
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-5-phenylthiophene-3-carboxamide
CID 703965
PD 81723
CID 122028
(2-Amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(3-methylphenyl)methanone
CID 2454977
3-Benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 686161
5'-Amino-(2,3'-bithiophene)-4'-carboxamide
CID 898663
(2-Amino-5-ethylthiophen-3-yl)-phenylmethanone
CID 827127
(2-Amino-4,5-dimethylthiophen-3-yl)(phenyl)methanone
CID 615540
(2-Aminothiophen-3-yl)(phenyl)methanone
CID 644720
(2-Amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(4-methylphenyl)methanone
CID 754850
(2-Amino-4-(3-(trifluoromethyl)phenyl)thiophen-3-yl)(phenyl)methanone
CID 24873485
2-(Thiophene-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 675901
(2-Amino-5-methyl-3-thiophenyl)-thiophen-2-ylmethanone
CID 644818

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-thiophen-2-ylmethanone?
The IUPAC name of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-thiophen-2-ylmethanone (CID 2535023) is (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-thiophen-2-ylmethanone is Nc1sc2c(c1C(=O)c1cccs1)CCCC2.
What is the InChIKey of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-thiophen-2-ylmethanone?
The InChIKey is PLVGUPYLMPDNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS2/c14-13-11(12(15)10-6-3-7-16-10)8-4-1-2-5-9(8)17-13/h3,6-7H,1-2,4-5,14H2.
What are the key properties of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-thiophen-2-ylmethanone?
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-thiophen-2-ylmethanone has a molecular weight of 263.39 g/mol, XLogP of 3.50, 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)-thiophen-2-ylmethanone is sourced from PubChem (CID 2535023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).