methyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate

C21H25ClN2O4S — CID 1130823

IUPACmethyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCCN(CCC)C(=O)c1sc(NC(=O)c2cccc(Cl)c2)c(C(=O)OC)c1C
InChIInChI=1S/C21H25ClN2O4S/c1-5-10-24(11-6-2)20(26)17-13(3)16(21(27)28-4)19(29-17)23-18(25)14-8-7-9-15(22)12-14/h7-9,12H,5-6,10-11H2,1-4H3,(H,23,25)
InChIKeyITTOXDURJJSXGG-UHFFFAOYSA-N
MW436.96 g/mol
LogP5.01
Rot. Bonds8

About methyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 1130823) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is methyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID1130823
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Namemethyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCCN(CCC)C(=O)c1sc(NC(=O)c2cccc(Cl)c2)c(C(=O)OC)c1C
InChIInChI=1S/C21H25ClN2O4S/c1-5-10-24(11-6-2)20(26)17-13(3)16(21(27)28-4)19(29-17)23-18(25)14-8-7-9-15(22)12-14/h7-9,12H,5-6,10-11H2,1-4H3,(H,23,25)
InChIKeyITTOXDURJJSXGG-UHFFFAOYSA-N
XLogP5.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
methyl 2-[(3,4-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1359160
methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1130983
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 4054472
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131108
methyl 2-[(2,5-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1220617
methyl 2-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
methyl 2-[(3-amino-4-methylbenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1373885
dimethyl 5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1221956
ethyl 2-[(3-chlorobenzoyl)amino]-5-[(2-ethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1335221
3-chloro-N,N-dipropylbenzamide
CID 669182
propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1007853

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 1130823) is methyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate is CCCN(CCC)C(=O)c1sc(NC(=O)c2cccc(Cl)c2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is ITTOXDURJJSXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-5-10-24(11-6-2)20(26)17-13(3)16(21(27)28-4)19(29-17)23-18(25)14-8-7-9-15(22)12-14/h7-9,12H,5-6,10-11H2,1-4H3,(H,23,25).
What are the key properties of methyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 436.96 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1130823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).