N-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide

C24H24N4O4S2 — CID 59262812

IUPACN-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide
SMILESCS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)NC5(CO)CCCC5)cc4c3n2)c1
InChIInChI=1S/C24H24N4O4S2/c1-34(31,32)17-6-4-5-16(11-17)26-23-25-13-15-7-8-19-18(21(15)27-23)12-20(33-19)22(30)28-24(14-29)9-2-3-10-24/h4-8,11-13,29H,2-3,9-10,14H2,1H3,(H,28,30)(H,25,26,27)
InChIKeyQBJDWZCURKYWMW-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.03
Rot. Bonds6

About N-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide

N-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide (PubChem CID 59262812) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide
PubChem CID59262812
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC NameN-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide
SMILESCS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)NC5(CO)CCCC5)cc4c3n2)c1
InChIInChI=1S/C24H24N4O4S2/c1-34(31,32)17-6-4-5-16(11-17)26-23-25-13-15-7-8-19-18(21(15)27-23)12-20(33-19)22(30)28-24(14-29)9-2-3-10-24/h4-8,11-13,29H,2-3,9-10,14H2,1H3,(H,28,30)(H,25,26,27)
InChIKeyQBJDWZCURKYWMW-UHFFFAOYSA-N
XLogP4.03
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide?
The IUPAC name of N-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide (CID 59262812) is N-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide.
What is the SMILES notation for N-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide?
The canonical SMILES for N-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide is CS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)NC5(CO)CCCC5)cc4c3n2)c1.
What is the InChIKey of N-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide?
The InChIKey is QBJDWZCURKYWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-34(31,32)17-6-4-5-16(11-17)26-23-25-13-15-7-8-19-18(21(15)27-23)12-20(33-19)22(30)28-24(14-29)9-2-3-10-24/h4-8,11-13,29H,2-3,9-10,14H2,1H3,(H,28,30)(H,25,26,27).
What are the key properties of N-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide?
N-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide is sourced from PubChem (CID 59262812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).