3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-3-methyl-2H-thiophene-2-carboxylic acid

C19H20ClN3O4S2 — CID 135236096

IUPAC3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-3-methyl-2H-thiophene-2-carboxylic acid
SMILESCC1(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)C=CSC1C(=O)O
InChIInChI=1S/C19H20ClN3O4S2/c1-19(5-11-28-17(19)18(24)25)29(26,27)23-9-7-22(8-10-23)16-4-6-21-15-12-13(20)2-3-14(15)16/h2-6,11-12,17H,7-10H2,1H3,(H,24,25)
InChIKeyFOCZYQBTVLREJN-UHFFFAOYSA-N
MW453.97 g/mol
LogP2.81
Rot. Bonds4

About 3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-3-methyl-2H-thiophene-2-carboxylic acid

3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-3-methyl-2H-thiophene-2-carboxylic acid (PubChem CID 135236096) has the molecular formula C19H20ClN3O4S2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-3-methyl-2H-thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-3-methyl-2H-thiophene-2-carboxylic acid
PubChem CID135236096
Molecular FormulaC19H20ClN3O4S2
Molecular Weight453.97 g/mol
Exact Mass453.06
IUPAC Name3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-3-methyl-2H-thiophene-2-carboxylic acid
SMILESCC1(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)C=CSC1C(=O)O
InChIInChI=1S/C19H20ClN3O4S2/c1-19(5-11-28-17(19)18(24)25)29(26,27)23-9-7-22(8-10-23)16-4-6-21-15-12-13(20)2-3-14(15)16/h2-6,11-12,17H,7-10H2,1H3,(H,24,25)
InChIKeyFOCZYQBTVLREJN-UHFFFAOYSA-N
XLogP2.81
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]phenyl]ethanone
CID 4885142
7-chloro-4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]quinoline
CID 71658756
7-chloro-4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]quinoline
CID 2957990
5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 60503012
6-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione
CID 5301727
7-chloro-4-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline;sulfuric acid
CID 53353641
N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]acetamide
CID 49431104
2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-2-oxoacetamide
CID 46227121
1-(7-chloroquinolin-4-yl)-2-methylpiperidine-2-carboxylic acid
CID 104595813
4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-7-chloroquinoline
CID 2823722
1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione
CID 10748618
1-(7-chloroquinolin-4-yl)pyrrolidine-3,4-diol
CID 106673359

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-3-methyl-2H-thiophene-2-carboxylic acid?
The IUPAC name of 3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-3-methyl-2H-thiophene-2-carboxylic acid (CID 135236096) is 3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-3-methyl-2H-thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-3-methyl-2H-thiophene-2-carboxylic acid?
The canonical SMILES for 3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-3-methyl-2H-thiophene-2-carboxylic acid is CC1(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)C=CSC1C(=O)O.
What is the InChIKey of 3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-3-methyl-2H-thiophene-2-carboxylic acid?
The InChIKey is FOCZYQBTVLREJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S2/c1-19(5-11-28-17(19)18(24)25)29(26,27)23-9-7-22(8-10-23)16-4-6-21-15-12-13(20)2-3-14(15)16/h2-6,11-12,17H,7-10H2,1H3,(H,24,25).
What are the key properties of 3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-3-methyl-2H-thiophene-2-carboxylic acid?
3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-3-methyl-2H-thiophene-2-carboxylic acid has a molecular weight of 453.97 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-3-methyl-2H-thiophene-2-carboxylic acid is sourced from PubChem (CID 135236096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).