N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]formamide;methyl 3-aminobutanoate

C19H23ClN2O4S — CID 177177633

IUPACN-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]formamide;methyl 3-aminobutanoate
SMILESCOC(=O)CC(C)N.Cc1sc(NC=O)c(C(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C14H12ClNO2S.C5H11NO2/c1-8-9(2)19-14(16-7-17)12(8)13(18)10-3-5-11(15)6-4-10;1-4(6)3-5(7)8-2/h3-7H,1-2H3,(H,16,17);4H,3,6H2,1-2H3
InChIKeyNKBPYVHWYVWYLN-UHFFFAOYSA-N
MW410.92 g/mol
LogP3.71
Rot. Bonds6

About N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]formamide;methyl 3-aminobutanoate

N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]formamide;methyl 3-aminobutanoate (PubChem CID 177177633) has the molecular formula C19H23ClN2O4S and a molecular weight of 410.92 g/mol. Its IUPAC name is N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]formamide;methyl 3-aminobutanoate.

Molecular Properties

Compound NameN-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]formamide;methyl 3-aminobutanoate
PubChem CID177177633
Molecular FormulaC19H23ClN2O4S
Molecular Weight410.92 g/mol
Exact Mass410.11
IUPAC NameN-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]formamide;methyl 3-aminobutanoate
SMILESCOC(=O)CC(C)N.Cc1sc(NC=O)c(C(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C14H12ClNO2S.C5H11NO2/c1-8-9(2)19-14(16-7-17)12(8)13(18)10-3-5-11(15)6-4-10;1-4(6)3-5(7)8-2/h3-7H,1-2H3,(H,16,17);4H,3,6H2,1-2H3
InChIKeyNKBPYVHWYVWYLN-UHFFFAOYSA-N
XLogP3.71
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 1206485
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
4-bromo-N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]benzamide
CID 3165980
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
tert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate
CID 171071581
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
ethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 121045099
2-[(3,4-dimethoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 841038
2-[[2-(4-chlorophenyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 692952
methyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 55552889
methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate
CID 82347914

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]formamide;methyl 3-aminobutanoate?
The IUPAC name of N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]formamide;methyl 3-aminobutanoate (CID 177177633) is N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]formamide;methyl 3-aminobutanoate.
What is the SMILES notation for N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]formamide;methyl 3-aminobutanoate?
The canonical SMILES for N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]formamide;methyl 3-aminobutanoate is COC(=O)CC(C)N.Cc1sc(NC=O)c(C(=O)c2ccc(Cl)cc2)c1C.
What is the InChIKey of N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]formamide;methyl 3-aminobutanoate?
The InChIKey is NKBPYVHWYVWYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S.C5H11NO2/c1-8-9(2)19-14(16-7-17)12(8)13(18)10-3-5-11(15)6-4-10;1-4(6)3-5(7)8-2/h3-7H,1-2H3,(H,16,17);4H,3,6H2,1-2H3.
What are the key properties of N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]formamide;methyl 3-aminobutanoate?
N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]formamide;methyl 3-aminobutanoate has a molecular weight of 410.92 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]formamide;methyl 3-aminobutanoate is sourced from PubChem (CID 177177633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).