(2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone

C13H12ClNO3S — CID 112606193

IUPAC(2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone
SMILESCOc1cc(OC)c(N)c(C(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C13H12ClNO3S/c1-17-7-5-8(12(15)9(6-7)18-2)13(16)10-3-4-11(14)19-10/h3-6H,15H2,1-2H3
InChIKeyLBODVEBATVLFMS-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.23
Rot. Bonds4

About (2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone

(2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone (PubChem CID 112606193) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is (2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone.

Molecular Properties

Compound Name(2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone
PubChem CID112606193
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name(2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone
SMILESCOc1cc(OC)c(N)c(C(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C13H12ClNO3S/c1-17-7-5-8(12(15)9(6-7)18-2)13(16)10-3-4-11(14)19-10/h3-6H,15H2,1-2H3
InChIKeyLBODVEBATVLFMS-UHFFFAOYSA-N
XLogP3.23
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone
CID 115950897
(2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 115950911
(5-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methanone
CID 55051059
(2-amino-3,5-dimethoxyphenyl)-(3,4-dimethylphenyl)methanone
CID 115950891
2-[(5-chlorothiophene-2-carbonyl)amino]-5-methoxybenzoic acid
CID 78980996
S-[(2,4-dimethoxyphenyl)methyl] 5-chlorothiophene-2-carbothioate
CID 87602305
(2-chloro-4-methoxyphenyl)-(5-methylthiophen-2-yl)methanone
CID 43561630
(2-amino-3-fluorophenyl)-(5-chlorothiophen-2-yl)methanone
CID 116597564
2-amino-N-ethyl-3,5-dimethoxybenzamide
CID 112606069
(2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 112606053
2-amino-N-(2-chloropyrimidin-4-yl)-3,5-dimethoxybenzamide
CID 116794634
2-amino-3,5-dimethoxy-N,N-dipropylbenzamide
CID 115950412

Frequently Asked Questions

What is the IUPAC name of (2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone?
The IUPAC name of (2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone (CID 112606193) is (2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone.
What is the SMILES notation for (2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone?
The canonical SMILES for (2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone is COc1cc(OC)c(N)c(C(=O)c2ccc(Cl)s2)c1.
What is the InChIKey of (2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone?
The InChIKey is LBODVEBATVLFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-17-7-5-8(12(15)9(6-7)18-2)13(16)10-3-4-11(14)19-10/h3-6H,15H2,1-2H3.
What are the key properties of (2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone?
(2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone has a molecular weight of 297.76 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone is sourced from PubChem (CID 112606193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).