(2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone

C13H13NOS — CID 615540

IUPAC(2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone
SMILESCc1sc(N)c(C(=O)c2ccccc2)c1C
InChIInChI=1S/C13H13NOS/c1-8-9(2)16-13(14)11(8)12(15)10-6-4-3-5-7-10/h3-7H,14H2,1-2H3
InChIKeyJTKCGRTZGKUQJP-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.18
Rot. Bonds2

About (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone

(2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone (PubChem CID 615540) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone
PubChem CID615540
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name(2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone
SMILESCc1sc(N)c(C(=O)c2ccccc2)c1C
InChIInChI=1S/C13H13NOS/c1-8-9(2)16-13(14)11(8)12(15)10-6-4-3-5-7-10/h3-7H,14H2,1-2H3
InChIKeyJTKCGRTZGKUQJP-UHFFFAOYSA-N
XLogP3.18
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 855908
PD 81723
CID 122028
2-Amino-5-phenylthiophene-3-carboxamide
CID 703965
(2-Amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(3-methylphenyl)methanone
CID 2454977
2-Acetyl-3-Amino-5-Phenylthiophene
CID 2807849
3-Benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 686161
(2-Amino-5-ethylthiophen-3-yl)-phenylmethanone
CID 827127
(2-Aminothiophen-3-yl)(phenyl)methanone
CID 644720
(2-Amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(4-methylphenyl)methanone
CID 754850
3-(4-chlorobenzoyl)-4H,5H,6H-cyclopenta(b)thiophen-2-amine
CID 859628
(2-Amino-4-(3-(trifluoromethyl)phenyl)thiophen-3-yl)(phenyl)methanone
CID 24873485
(2-Amino-5-methyl-3-thiophenyl)-thiophen-2-ylmethanone
CID 644818

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone?
The IUPAC name of (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone (CID 615540) is (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone.
What is the SMILES notation for (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone?
The canonical SMILES for (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone is Cc1sc(N)c(C(=O)c2ccccc2)c1C.
What is the InChIKey of (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone?
The InChIKey is JTKCGRTZGKUQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-8-9(2)16-13(14)11(8)12(15)10-6-4-3-5-7-10/h3-7H,14H2,1-2H3.
What are the key properties of (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone?
(2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone has a molecular weight of 231.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone is sourced from PubChem (CID 615540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).