N-(3,3-dimethylbutyl)-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzenesulfonamide

C24H26N2O4S2 — CID 67450016

IUPACN-(3,3-dimethylbutyl)-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzenesulfonamide
SMILESCOc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(S(=O)(=O)NCCC(C)(C)C)cc1
InChIInChI=1S/C24H26N2O4S2/c1-24(2,3)12-13-25-32(28,29)16-7-5-15(6-8-16)20-19(30-4)10-9-18-21(20)17-11-14-31-22(17)23(27)26-18/h5-11,14,25H,12-13H2,1-4H3,(H,26,27)
InChIKeyOIIXBZWVUIFKQI-UHFFFAOYSA-N
MW470.62 g/mol
LogP5.13
Rot. Bonds6

About N-(3,3-dimethylbutyl)-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzenesulfonamide

N-(3,3-dimethylbutyl)-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzenesulfonamide (PubChem CID 67450016) has the molecular formula C24H26N2O4S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzenesulfonamide
PubChem CID67450016
Molecular FormulaC24H26N2O4S2
Molecular Weight470.62 g/mol
Exact Mass470.13
IUPAC NameN-(3,3-dimethylbutyl)-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzenesulfonamide
SMILESCOc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(S(=O)(=O)NCCC(C)(C)C)cc1
InChIInChI=1S/C24H26N2O4S2/c1-24(2,3)12-13-25-32(28,29)16-7-5-15(6-8-16)20-19(30-4)10-9-18-21(20)17-11-14-31-22(17)23(27)26-18/h5-11,14,25H,12-13H2,1-4H3,(H,26,27)
InChIKeyOIIXBZWVUIFKQI-UHFFFAOYSA-N
XLogP5.13
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzenesulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzenesulfonamide (CID 67450016) is N-(3,3-dimethylbutyl)-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzenesulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzenesulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzenesulfonamide is COc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(S(=O)(=O)NCCC(C)(C)C)cc1.
What is the InChIKey of N-(3,3-dimethylbutyl)-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzenesulfonamide?
The InChIKey is OIIXBZWVUIFKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S2/c1-24(2,3)12-13-25-32(28,29)16-7-5-15(6-8-16)20-19(30-4)10-9-18-21(20)17-11-14-31-22(17)23(27)26-18/h5-11,14,25H,12-13H2,1-4H3,(H,26,27).
What are the key properties of N-(3,3-dimethylbutyl)-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzenesulfonamide?
N-(3,3-dimethylbutyl)-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzenesulfonamide has a molecular weight of 470.62 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzenesulfonamide is sourced from PubChem (CID 67450016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).