5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

C21H25NO5S — CID 2814703

IUPAC5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CC(C)(C)CC(=O)O)s1
InChIInChI=1S/C21H25NO5S/c1-5-15-10-16(19(26)13-6-8-14(27-4)9-7-13)20(28-15)22-17(23)11-21(2,3)12-18(24)25/h6-10H,5,11-12H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyUWKJEJHBPGRKIT-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.38
Rot. Bonds9

About 5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2814703) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2814703
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CC(C)(C)CC(=O)O)s1
InChIInChI=1S/C21H25NO5S/c1-5-15-10-16(19(26)13-6-8-14(27-4)9-7-13)20(28-15)22-17(23)11-21(2,3)12-18(24)25/h6-10H,5,11-12H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyUWKJEJHBPGRKIT-UHFFFAOYSA-N
XLogP4.38
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

2-(4-(tert-Butyl)benzamido)-4-(4-methoxyphenyl)thiophene-3-carboxylic acid
CID 1724256
N-[5-ethyl-3-(4-methoxybenzoyl)-2-thienyl]-2-(1-pyrrolidinyl)acetamide
CID 2814375
2-(4-Methoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 675881
2-(4-Methoxybenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2306193
Ethyl 4-(4-methoxyphenyl)-2-{[(phenylsulfanyl)acetyl]amino}thiophene-3-carboxylate
CID 1008698
N-[5-ethyl-3-[(4-methoxyphenyl)-oxomethyl]-2-thiophenyl]-2-(4-methyl-1-piperazinyl)acetamide
CID 2814376
2-[(3-Methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 705171
5-Ethyl-2-{[3-(4-methoxyphenyl)acryloyl]amino}-3-thiophenecarboxylic acid
CID 776614
Ethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate
CID 793387
5,5-Dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
CID 1219199
Ethyl 2-{[(2E)-3-(4-methoxyphenyl)-2-propenoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5710767
2-[[4-(Difluoromethoxy)benzoyl]amino]-5-phenylthiophene-3-carboxamide
CID 2132378

Frequently Asked Questions

What is the IUPAC name of 5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 2814703) is 5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CC(C)(C)CC(=O)O)s1.
What is the InChIKey of 5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is UWKJEJHBPGRKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-5-15-10-16(19(26)13-6-8-14(27-4)9-7-13)20(28-15)22-17(23)11-21(2,3)12-18(24)25/h6-10H,5,11-12H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 403.50 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2814703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).