3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

C23H18ClN3O6S2 — CID 58022266

IUPAC3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCc1sc(C(=O)O)c2c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)[nH]c12
InChIInChI=1S/C23H18ClN3O6S2/c1-12-19-18(20(34-12)22(29)30)21(28)27(23(31)25-19)17-11-14(8-9-15(17)24)35(32,33)26-10-4-6-13-5-2-3-7-16(13)26/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,25,31)(H,29,30)
InChIKeyQXTBDSKMXJXPPH-UHFFFAOYSA-N
MW532.00 g/mol
LogP3.54
Rot. Bonds4

About 3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 58022266) has the molecular formula C23H18ClN3O6S2 and a molecular weight of 532.00 g/mol. Its IUPAC name is 3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
PubChem CID58022266
Molecular FormulaC23H18ClN3O6S2
Molecular Weight532.00 g/mol
Exact Mass531.03
IUPAC Name3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCc1sc(C(=O)O)c2c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)[nH]c12
InChIInChI=1S/C23H18ClN3O6S2/c1-12-19-18(20(34-12)22(29)30)21(28)27(23(31)25-19)17-11-14(8-9-15(17)24)35(32,33)26-10-4-6-13-5-2-3-7-16(13)26/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,25,31)(H,29,30)
InChIKeyQXTBDSKMXJXPPH-UHFFFAOYSA-N
XLogP3.54
TPSA129.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.00
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 59310085
3-[2-chloro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxamide
CID 25055473
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2342108
2-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]isoindole-1,3-dione
CID 168517724
ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 68920511
3-[2-chloro-4-hydroxy-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
CID 59309795
3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
CID 25057304
ethyl N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamate
CID 58794318
[3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-4-imino-2-oxoquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69457134
[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 55589053
N-(3-acetamidophenyl)-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 26114555
4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 8831578

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 58022266) is 3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is Cc1sc(C(=O)O)c2c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)[nH]c12.
What is the InChIKey of 3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The InChIKey is QXTBDSKMXJXPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O6S2/c1-12-19-18(20(34-12)22(29)30)21(28)27(23(31)25-19)17-11-14(8-9-15(17)24)35(32,33)26-10-4-6-13-5-2-3-7-16(13)26/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,25,31)(H,29,30).
What are the key properties of 3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 532.00 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 58022266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).