methyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

C23H26ClN3O6S2 — CID 16924125

IUPACmethyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2c1CCC(C)C2
InChIInChI=1S/C23H26ClN3O6S2/c1-13-5-10-16-18(12-13)34-22(19(16)21(29)26-23(30)33-2)25-20(28)17-4-3-11-27(17)35(31,32)15-8-6-14(24)7-9-15/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,25,28)(H,26,29,30)
InChIKeyDTQQQZKOEQOVEV-UHFFFAOYSA-N
MW540.06 g/mol
LogP3.81
Rot. Bonds5

About methyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

methyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 16924125) has the molecular formula C23H26ClN3O6S2 and a molecular weight of 540.06 g/mol. Its IUPAC name is methyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
PubChem CID16924125
Molecular FormulaC23H26ClN3O6S2
Molecular Weight540.06 g/mol
Exact Mass539.10
IUPAC Namemethyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2c1CCC(C)C2
InChIInChI=1S/C23H26ClN3O6S2/c1-13-5-10-16-18(12-13)34-22(19(16)21(29)26-23(30)33-2)25-20(28)17-4-3-11-27(17)35(31,32)15-8-6-14(24)7-9-15/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,25,28)(H,26,29,30)
InChIKeyDTQQQZKOEQOVEV-UHFFFAOYSA-N
XLogP3.81
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.06
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 16923796
1-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine-2-carboxamide
CID 16924061
methyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 16924084
ethyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16923837
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16861649
(2S)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40790034
methyl N-[(6R)-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521718
methyl N-[(6S)-2-[(4-acetylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521726
methyl N-[6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 121042632
methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521716
ethyl N-[(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521855
ethyl N-[(6R)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521854

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The IUPAC name of methyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 16924125) is methyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.
What is the SMILES notation for methyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The canonical SMILES for methyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is COC(=O)NC(=O)c1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2c1CCC(C)C2.
What is the InChIKey of methyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The InChIKey is DTQQQZKOEQOVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O6S2/c1-13-5-10-16-18(12-13)34-22(19(16)21(29)26-23(30)33-2)25-20(28)17-4-3-11-27(17)35(31,32)15-8-6-14(24)7-9-15/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,25,28)(H,26,29,30).
What are the key properties of methyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
methyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 540.06 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 16924125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).