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

C26H27N3O5S2 — CID 18908737

IUPACethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(C)=O)c2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C26H27N3O5S2/c1-5-34-26(33)21-15(2)22(24(32)28-18-10-7-6-8-11-18)36-25(21)29-23(31)16(3)35-20-13-9-12-19(14-20)27-17(4)30/h6-14,16H,5H2,1-4H3,(H,27,30)(H,28,32)(H,29,31)
InChIKeyUWHDGWRGQZOCIR-UHFFFAOYSA-N
MW525.65 g/mol
LogP5.56
Rot. Bonds9

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

ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 18908737) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID18908737
Molecular FormulaC26H27N3O5S2
Molecular Weight525.65 g/mol
Exact Mass525.14
IUPAC Nameethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(C)=O)c2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C26H27N3O5S2/c1-5-34-26(33)21-15(2)22(24(32)28-18-10-7-6-8-11-18)36-25(21)29-23(31)16(3)35-20-13-9-12-19(14-20)27-17(4)30/h6-14,16H,5H2,1-4H3,(H,27,30)(H,28,32)(H,29,31)
InChIKeyUWHDGWRGQZOCIR-UHFFFAOYSA-N
XLogP5.56
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18911377
ethyl 2-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 23098287
ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18908770
ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19053889
ethyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19053097
ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19052569
ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910024
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18908714
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693937
ethyl 2-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18911938
methyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18909990
ethyl 2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 18908737) is ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(C)=O)c2)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is UWHDGWRGQZOCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c1-5-34-26(33)21-15(2)22(24(32)28-18-10-7-6-8-11-18)36-25(21)29-23(31)16(3)35-20-13-9-12-19(14-20)27-17(4)30/h6-14,16H,5H2,1-4H3,(H,27,30)(H,28,32)(H,29,31).
What are the key properties of ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 5.56, 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)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 18908737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).