ethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate

C19H20ClNO3S2 — CID 18274324

IUPACethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO3S2/c1-2-24-19(23)17-15(12-3-4-12)11-26-18(17)21-16(22)9-10-25-14-7-5-13(20)6-8-14/h5-8,11-12H,2-4,9-10H2,1H3,(H,21,22)
InChIKeyQYEAWJLYVBNPEK-UHFFFAOYSA-N
MW409.96 g/mol
LogP5.58
Rot. Bonds8

About ethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate

ethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate (PubChem CID 18274324) has the molecular formula C19H20ClNO3S2 and a molecular weight of 409.96 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate
PubChem CID18274324
Molecular FormulaC19H20ClNO3S2
Molecular Weight409.96 g/mol
Exact Mass409.06
IUPAC Nameethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO3S2/c1-2-24-19(23)17-15(12-3-4-12)11-26-18(17)21-16(22)9-10-25-14-7-5-13(20)6-8-14/h5-8,11-12H,2-4,9-10H2,1H3,(H,21,22)
InChIKeyQYEAWJLYVBNPEK-UHFFFAOYSA-N
XLogP5.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 103601671
ethyl 4-cyclopropyl-2-[(2,6-difluorobenzoyl)amino]thiophene-3-carboxylate
CID 78780003
ethyl 4-cyclopropyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 8901519
ethyl 4-cyclopropyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 51535452
ethyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 55755588
ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate
CID 78908249
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 8895695
ethyl 4-cyclopropyl-2-[[2-(N-methylanilino)acetyl]amino]thiophene-3-carboxylate
CID 8689038
ethyl 4-cyclopropyl-2-[[2-(4-fluorobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2627168
[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554193
ethyl 4-cyclopropyl-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8019991

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate (CID 18274324) is ethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate?
The InChIKey is QYEAWJLYVBNPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S2/c1-2-24-19(23)17-15(12-3-4-12)11-26-18(17)21-16(22)9-10-25-14-7-5-13(20)6-8-14/h5-8,11-12H,2-4,9-10H2,1H3,(H,21,22).
What are the key properties of ethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate?
ethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate has a molecular weight of 409.96 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate is sourced from PubChem (CID 18274324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).