2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N-methylthiophene-3-carboxamide

C22H21N3O4S2 — CID 5188234

IUPAC2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N-methylthiophene-3-carboxamide
SMILESCNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C22H21N3O4S2/c1-23-21(27)18-12-14-30-22(18)24-20(26)16-8-10-17(11-9-16)31(28,29)25-13-4-6-15-5-2-3-7-19(15)25/h2-3,5,7-12,14H,4,6,13H2,1H3,(H,23,27)(H,24,26)
InChIKeyMMCSSRHNDXPKBI-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.50
Rot. Bonds5

About 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N-methylthiophene-3-carboxamide

2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N-methylthiophene-3-carboxamide (PubChem CID 5188234) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N-methylthiophene-3-carboxamide
PubChem CID5188234
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N-methylthiophene-3-carboxamide
SMILESCNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C22H21N3O4S2/c1-23-21(27)18-12-14-30-22(18)24-20(26)16-8-10-17(11-9-16)31(28,29)25-13-4-6-15-5-2-3-7-19(15)25/h2-3,5,7-12,14H,4,6,13H2,1H3,(H,23,27)(H,24,26)
InChIKeyMMCSSRHNDXPKBI-UHFFFAOYSA-N
XLogP3.50
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N-methylthiophene-3-carboxamide?
The IUPAC name of 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N-methylthiophene-3-carboxamide (CID 5188234) is 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N-methylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N-methylthiophene-3-carboxamide?
The canonical SMILES for 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N-methylthiophene-3-carboxamide is CNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N-methylthiophene-3-carboxamide?
The InChIKey is MMCSSRHNDXPKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-23-21(27)18-12-14-30-22(18)24-20(26)16-8-10-17(11-9-16)31(28,29)25-13-4-6-15-5-2-3-7-19(15)25/h2-3,5,7-12,14H,4,6,13H2,1H3,(H,23,27)(H,24,26).
What are the key properties of 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N-methylthiophene-3-carboxamide?
2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N-methylthiophene-3-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 5188234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).