methyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate

C13H14ClNO2S2 — CID 103402762

IUPACmethyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate
SMILESCCc1c(-c2scc(C)c2Cl)sc(C(=O)OC)c1N
InChIInChI=1S/C13H14ClNO2S2/c1-4-7-9(15)12(13(16)17-3)19-10(7)11-8(14)6(2)5-18-11/h5H,4,15H2,1-3H3
InChIKeyIBFLFHHXOCLFEW-UHFFFAOYSA-N
MW315.85 g/mol
LogP4.37
Rot. Bonds3

About methyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate

methyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate (PubChem CID 103402762) has the molecular formula C13H14ClNO2S2 and a molecular weight of 315.85 g/mol. Its IUPAC name is methyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate
PubChem CID103402762
Molecular FormulaC13H14ClNO2S2
Molecular Weight315.85 g/mol
Exact Mass315.02
IUPAC Namemethyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate
SMILESCCc1c(-c2scc(C)c2Cl)sc(C(=O)OC)c1N
InChIInChI=1S/C13H14ClNO2S2/c1-4-7-9(15)12(13(16)17-3)19-10(7)11-8(14)6(2)5-18-11/h5H,4,15H2,1-3H3
InChIKeyIBFLFHHXOCLFEW-UHFFFAOYSA-N
XLogP4.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-ethylthiophene-2-carboxylate
CID 65239076
methyl 3-amino-4-ethyl-5-phenylthiophene-2-carboxylate
CID 61312784
methyl 3-amino-5-(2,6-difluorophenyl)-4-ethylthiophene-2-carboxylate
CID 61313579
methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate
CID 81295830
methyl 3-amino-4-ethyl-5-(furan-2-yl)thiophene-2-carboxylate
CID 61313379
methyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate
CID 107963216
ethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate
CID 63398955
methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate
CID 61312977
ethyl 3-amino-4-ethyl-5-(4-methoxyphenyl)thiophene-2-carboxylate
CID 63398786
ethyl 3-amino-5-(3-chlorophenyl)-4-ethylthiophene-2-carboxylate
CID 63398785
ethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate
CID 63398787
methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate
CID 63398664

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate (CID 103402762) is methyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate is CCc1c(-c2scc(C)c2Cl)sc(C(=O)OC)c1N.
What is the InChIKey of methyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate?
The InChIKey is IBFLFHHXOCLFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2S2/c1-4-7-9(15)12(13(16)17-3)19-10(7)11-8(14)6(2)5-18-11/h5H,4,15H2,1-3H3.
What are the key properties of methyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate?
methyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate has a molecular weight of 315.85 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate is sourced from PubChem (CID 103402762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).