methyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate

C15H17NO2S2 — CID 72705563

IUPACmethyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate
SMILESCCc1ccc(SCc2cc(C(=O)OC)c(N)s2)cc1
InChIInChI=1S/C15H17NO2S2/c1-3-10-4-6-11(7-5-10)19-9-12-8-13(14(16)20-12)15(17)18-2/h4-8H,3,9,16H2,1-2H3
InChIKeyOPPDZQKNSVKZQU-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.97
Rot. Bonds5

About methyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate

methyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate (PubChem CID 72705563) has the molecular formula C15H17NO2S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is methyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate
PubChem CID72705563
Molecular FormulaC15H17NO2S2
Molecular Weight307.44 g/mol
Exact Mass307.07
IUPAC Namemethyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate
SMILESCCc1ccc(SCc2cc(C(=O)OC)c(N)s2)cc1
InChIInChI=1S/C15H17NO2S2/c1-3-10-4-6-11(7-5-10)19-9-12-8-13(14(16)20-12)15(17)18-2/h4-8H,3,9,16H2,1-2H3
InChIKeyOPPDZQKNSVKZQU-UHFFFAOYSA-N
XLogP3.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-5-[2-(4-methylphenyl)ethyl]thiophene-3-carboxylate
CID 118053542
methyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate
CID 72705372
methyl 2-amino-5-octylthiophene-3-carboxylate
CID 72704993
methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698550
ethyl 2-amino-5-[(4-methoxyphenyl)methyl]thiophene-3-carboxylate
CID 22257964
dimethyl 5-aminothiophene-2,4-dicarboxylate
CID 19982419
2-[4-[(5-ethylthiophen-2-yl)methylsulfanyl]phenyl]acetic acid
CID 64926971
methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
CID 94779400
methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate
CID 91879403
methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698636
ethyl 2-amino-5-[2-[4-(hydroxymethyl)phenyl]ethyl]thiophene-3-carboxylate
CID 118053540
methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate
CID 155564568

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate (CID 72705563) is methyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate is CCc1ccc(SCc2cc(C(=O)OC)c(N)s2)cc1.
What is the InChIKey of methyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate?
The InChIKey is OPPDZQKNSVKZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S2/c1-3-10-4-6-11(7-5-10)19-9-12-8-13(14(16)20-12)15(17)18-2/h4-8H,3,9,16H2,1-2H3.
What are the key properties of methyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate?
methyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate has a molecular weight of 307.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate is sourced from PubChem (CID 72705563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).