4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid

C20H20ClN3O6S — CID 68885043

IUPAC4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C20H20ClN3O6S/c21-16-7-6-15(31-16)20(29)23-14(5-8-18(26)27)19(28)22-12-1-3-13(4-2-12)24-9-10-30-11-17(24)25/h1-4,6-7,14H,5,8-11H2,(H,22,28)(H,23,29)(H,26,27)
InChIKeySOYQZYRNPSWSNF-UHFFFAOYSA-N
MW465.92 g/mol
LogP2.37
Rot. Bonds8

About 4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid

4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid (PubChem CID 68885043) has the molecular formula C20H20ClN3O6S and a molecular weight of 465.92 g/mol. Its IUPAC name is 4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid.

Molecular Properties

Compound Name4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid
PubChem CID68885043
Molecular FormulaC20H20ClN3O6S
Molecular Weight465.92 g/mol
Exact Mass465.08
IUPAC Name4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C20H20ClN3O6S/c21-16-7-6-15(31-16)20(29)23-14(5-8-18(26)27)19(28)22-12-1-3-13(4-2-12)24-9-10-30-11-17(24)25/h1-4,6-7,14H,5,8-11H2,(H,22,28)(H,23,29)(H,26,27)
InChIKeySOYQZYRNPSWSNF-UHFFFAOYSA-N
XLogP2.37
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid with MolForge

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Related Compounds

5-chloro-N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl]thiophene-2-carboxamide
CID 174777567
N-[(2R)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]-5-chlorothiophene-2-carboxamide
CID 90883840
5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide
CID 68882975
5-chloro-N-[(2R)-2-(cyclobutylmethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 90719385
5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 90948345
5-chloro-N-[3-hydroxy-4-[4-(3-oxomorpholin-4-yl)anilino]butyl]thiophene-2-carboxamide
CID 123589878
5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 90920468
tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate
CID 68883502
5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 140517778
5-chloro-N-[(2R)-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 91542218
5-chloro-N-[(2S)-2-[cyclopropyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 91129250
5-chloro-N-[(2R)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 140517764

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid?
The IUPAC name of 4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid (CID 68885043) is 4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid.
What is the SMILES notation for 4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid?
The canonical SMILES for 4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid is O=C(O)CCC(NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1.
What is the InChIKey of 4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid?
The InChIKey is SOYQZYRNPSWSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O6S/c21-16-7-6-15(31-16)20(29)23-14(5-8-18(26)27)19(28)22-12-1-3-13(4-2-12)24-9-10-30-11-17(24)25/h1-4,6-7,14H,5,8-11H2,(H,22,28)(H,23,29)(H,26,27).
What are the key properties of 4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid?
4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid has a molecular weight of 465.92 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid is sourced from PubChem (CID 68885043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).