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

C22H27ClN2O4S — CID 1131108

IUPACmethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCCN(CCC)C(=O)c1sc(NC(=O)Cc2ccc(Cl)cc2)c(C(=O)OC)c1C
InChIInChI=1S/C22H27ClN2O4S/c1-5-11-25(12-6-2)21(27)19-14(3)18(22(28)29-4)20(30-19)24-17(26)13-15-7-9-16(23)10-8-15/h7-10H,5-6,11-13H2,1-4H3,(H,24,26)
InChIKeyYHLLCKBBPPIXLN-UHFFFAOYSA-N
MW450.99 g/mol
LogP4.94
Rot. Bonds9

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

methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 1131108) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID1131108
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Namemethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCCN(CCC)C(=O)c1sc(NC(=O)Cc2ccc(Cl)cc2)c(C(=O)OC)c1C
InChIInChI=1S/C22H27ClN2O4S/c1-5-11-25(12-6-2)21(27)19-14(3)18(22(28)29-4)20(30-19)24-17(26)13-15-7-9-16(23)10-8-15/h7-10H,5-6,11-13H2,1-4H3,(H,24,26)
InChIKeyYHLLCKBBPPIXLN-UHFFFAOYSA-N
XLogP4.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1130823
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 1130857
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131174
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1001343
methyl 2-[(2,5-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1220617
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 3353111
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 17062593
methyl 2-[(3,4-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1359160
methyl 5-(diethylcarbamoyl)-2-[(4-methoxyphenyl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19649534
methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 22198458
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 1131108) is methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate is CCCN(CCC)C(=O)c1sc(NC(=O)Cc2ccc(Cl)cc2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is YHLLCKBBPPIXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-5-11-25(12-6-2)21(27)19-14(3)18(22(28)29-4)20(30-19)24-17(26)13-15-7-9-16(23)10-8-15/h7-10H,5-6,11-13H2,1-4H3,(H,24,26).
What are the key properties of methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 450.99 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1131108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).