2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C22H27N3O5S2 — CID 55334254

IUPAC2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H27N3O5S2/c1-30-16-10-9-14(13-18(16)32(28,29)25-11-5-6-12-25)21(27)24-22-19(20(23)26)15-7-3-2-4-8-17(15)31-22/h9-10,13H,2-8,11-12H2,1H3,(H2,23,26)(H,24,27)
InChIKeyLJLVXBRTNLDAIU-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.16
Rot. Bonds6

About 2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 55334254) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID55334254
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC Name2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H27N3O5S2/c1-30-16-10-9-14(13-18(16)32(28,29)25-11-5-6-12-25)21(27)24-22-19(20(23)26)15-7-3-2-4-8-17(15)31-22/h9-10,13H,2-8,11-12H2,1H3,(H2,23,26)(H,24,27)
InChIKeyLJLVXBRTNLDAIU-UHFFFAOYSA-N
XLogP3.16
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
2-[(3-bromo-4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503423
2-[(4-methoxy-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4527824
methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55377161
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558
2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1159707
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
3,4-dimethoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26174301
methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55362940
2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
N-(4-acetylphenyl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
CID 17434438

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 55334254) is 2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is LJLVXBRTNLDAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-30-16-10-9-14(13-18(16)32(28,29)25-11-5-6-12-25)21(27)24-22-19(20(23)26)15-7-3-2-4-8-17(15)31-22/h9-10,13H,2-8,11-12H2,1H3,(H2,23,26)(H,24,27).
What are the key properties of 2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 55334254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).