4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate

C17H17N2O4S- — CID 4078615

IUPAC4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate
SMILESCc1c(Cc2ccccc2)sc(NC(=O)CCC(=O)[O-])c1C(N)=O
InChIInChI=1S/C17H18N2O4S/c1-10-12(9-11-5-3-2-4-6-11)24-17(15(10)16(18)23)19-13(20)7-8-14(21)22/h2-6H,7-9H2,1H3,(H2,18,23)(H,19,20)(H,21,22)/p-1
InChIKeyKVBAEIFMOZSBBS-UHFFFAOYSA-M
MW345.40 g/mol
LogP1.21
Rot. Bonds7

About 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate

4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate (PubChem CID 4078615) has the molecular formula C17H17N2O4S- and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate
PubChem CID4078615
Molecular FormulaC17H17N2O4S-
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate
SMILESCc1c(Cc2ccccc2)sc(NC(=O)CCC(=O)[O-])c1C(N)=O
InChIInChI=1S/C17H18N2O4S/c1-10-12(9-11-5-3-2-4-6-11)24-17(15(10)16(18)23)19-13(20)7-8-14(21)22/h2-6H,7-9H2,1H3,(H2,18,23)(H,19,20)(H,21,22)/p-1
InChIKeyKVBAEIFMOZSBBS-UHFFFAOYSA-M
XLogP1.21
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-4-methyl-2-(tetradecanoylamino)thiophene-3-carboxamide
CID 54789656
5-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxamide
CID 1010410
2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid
CID 1016213
4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 687585
5-benzyl-2-[(4-tert-butylbenzoyl)amino]-4-methylthiophene-3-carboxamide
CID 1013520
5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 3418422
5-benzyl-2-[[2-(3,4-diethoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxamide
CID 1293810
2-(adamantane-1-carbonylamino)-5-benzyl-4-methylthiophene-3-carboxamide
CID 54787416
5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide
CID 1178231
5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
CID 3356545
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 4506502
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide
CID 4631871

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate?
The IUPAC name of 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate (CID 4078615) is 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate is Cc1c(Cc2ccccc2)sc(NC(=O)CCC(=O)[O-])c1C(N)=O.
What is the InChIKey of 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate?
The InChIKey is KVBAEIFMOZSBBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N2O4S/c1-10-12(9-11-5-3-2-4-6-11)24-17(15(10)16(18)23)19-13(20)7-8-14(21)22/h2-6H,7-9H2,1H3,(H2,18,23)(H,19,20)(H,21,22)/p-1.
What are the key properties of 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate?
4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate has a molecular weight of 345.40 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 4078615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).