4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate

C18H18NO5S- — CID 4748172

IUPAC4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CCC(=O)[O-]
InChIInChI=1S/C18H19NO5S/c1-10-4-5-11(2)12(8-10)13-9-25-17(16(13)18(23)24-3)19-14(20)6-7-15(21)22/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)(H,21,22)/p-1
InChIKeyKPHAHBCNTZWQLE-UHFFFAOYSA-M
MW360.41 g/mol
LogP2.29
Rot. Bonds6

About 4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate

4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate (PubChem CID 4748172) has the molecular formula C18H18NO5S- and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
PubChem CID4748172
Molecular FormulaC18H18NO5S-
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CCC(=O)[O-]
InChIInChI=1S/C18H19NO5S/c1-10-4-5-11(2)12(8-10)13-9-25-17(16(13)18(23)24-3)19-14(20)6-7-15(21)22/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)(H,21,22)/p-1
InChIKeyKPHAHBCNTZWQLE-UHFFFAOYSA-M
XLogP2.29
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 84560515
4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
CID 4217639
methyl 4-(2,5-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22199002
cis-(1R,2S)-2-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058259
cis-(1S,2R)-2-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058258
methyl 4-(2,5-dimethylphenyl)-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 22197607
5-[[4-(2,4-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 17378873
methyl 4-(2,5-dimethylphenyl)-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 19727883
methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19644229
methyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22197757
methyl 4-(2,5-dimethylphenyl)-2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19716356
methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 22197096

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate?
The IUPAC name of 4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate (CID 4748172) is 4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for 4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for 4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate is COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CCC(=O)[O-].
What is the InChIKey of 4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate?
The InChIKey is KPHAHBCNTZWQLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19NO5S/c1-10-4-5-11(2)12(8-10)13-9-25-17(16(13)18(23)24-3)19-14(20)6-7-15(21)22/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate?
4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate has a molecular weight of 360.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 4748172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).