methyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C23H25ClN2O4S — CID 55870701

IUPACmethyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)c1sc(NC(=O)c2ccccc2Cl)cc1C
InChIInChI=1S/C23H25ClN2O4S/c1-13-11-19(25-21(27)15-8-4-5-9-16(15)24)31-20(13)22(28)26-17-10-6-3-7-14(17)12-18(26)23(29)30-2/h4-5,8-9,11,14,17-18H,3,6-7,10,12H2,1-2H3,(H,25,27)
InChIKeyNOAUBHWQKUQNQO-UHFFFAOYSA-N
MW460.98 g/mol
LogP4.91
Rot. Bonds4

About methyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 55870701) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is methyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID55870701
Molecular FormulaC23H25ClN2O4S
Molecular Weight460.98 g/mol
Exact Mass460.12
IUPAC Namemethyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)c1sc(NC(=O)c2ccccc2Cl)cc1C
InChIInChI=1S/C23H25ClN2O4S/c1-13-11-19(25-21(27)15-8-4-5-9-16(15)24)31-20(13)22(28)26-17-10-6-3-7-14(17)12-18(26)23(29)30-2/h4-5,8-9,11,14,17-18H,3,6-7,10,12H2,1-2H3,(H,25,27)
InChIKeyNOAUBHWQKUQNQO-UHFFFAOYSA-N
XLogP4.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

2-chloro-N-[5-(2-cyclobutylpyrrolidine-1-carbonyl)-4-methylthiophen-2-yl]benzamide
CID 86887232
2-chloro-N-[5-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55830537
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
N-[5-[4-(acetamidomethyl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-2-chlorobenzamide
CID 55844141
2-chloro-N-[5-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55966945
methyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55514009
methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55663761
5-[(2-chlorobenzoyl)amino]-3-methyl-N-methylsulfonylthiophene-2-carboxamide
CID 167950679
N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676135
5-[(2-chlorobenzoyl)amino]-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide
CID 55830772
2-chloro-N-[5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 86960916
methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55645459

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 55870701) is methyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1C(=O)c1sc(NC(=O)c2ccccc2Cl)cc1C.
What is the InChIKey of methyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is NOAUBHWQKUQNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c1-13-11-19(25-21(27)15-8-4-5-9-16(15)24)31-20(13)22(28)26-17-10-6-3-7-14(17)12-18(26)23(29)30-2/h4-5,8-9,11,14,17-18H,3,6-7,10,12H2,1-2H3,(H,25,27).
What are the key properties of methyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 460.98 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 55870701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).