ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

C25H25N3O5S2 — CID 18908770

IUPACethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cccc(NC(C)=O)c2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C25H25N3O5S2/c1-4-33-25(32)21-15(2)22(23(31)27-17-9-6-5-7-10-17)35-24(21)28-20(30)14-34-19-12-8-11-18(13-19)26-16(3)29/h5-13H,4,14H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)
InChIKeyHMXAAISEPNSXJK-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.17
Rot. Bonds9

About ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 18908770) has the molecular formula C25H25N3O5S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID18908770
Molecular FormulaC25H25N3O5S2
Molecular Weight511.63 g/mol
Exact Mass511.12
IUPAC Nameethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cccc(NC(C)=O)c2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C25H25N3O5S2/c1-4-33-25(32)21-15(2)22(23(31)27-17-9-6-5-7-10-17)35-24(21)28-20(30)14-34-19-12-8-11-18(13-19)26-16(3)29/h5-13H,4,14H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)
InChIKeyHMXAAISEPNSXJK-UHFFFAOYSA-N
XLogP5.17
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18911938
ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910090
ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910618
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18908737
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19054186
methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910749
ethyl 2-[(2-chloroacetyl)amino]-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 3116107
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19322009
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693937
ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18911377
ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910024
ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061989

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 18908770) is ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cccc(NC(C)=O)c2)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is HMXAAISEPNSXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S2/c1-4-33-25(32)21-15(2)22(23(31)27-17-9-6-5-7-10-17)35-24(21)28-20(30)14-34-19-12-8-11-18(13-19)26-16(3)29/h5-13H,4,14H2,1-3H3,(H,26,29)(H,27,31)(H,28,30).
What are the key properties of ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 511.63 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 18908770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).