N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-5-pyridin-3-ylthiophene-2-sulfonamide

C21H24N4O4S2 — CID 20601020

IUPACN-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-5-pyridin-3-ylthiophene-2-sulfonamide
SMILESCN(CCCn1c2c(c(=O)[nH]c1=O)CCCC2)S(=O)(=O)c1ccc(-c2cccnc2)s1
InChIInChI=1S/C21H24N4O4S2/c1-24(31(28,29)19-10-9-18(30-19)15-6-4-11-22-14-15)12-5-13-25-17-8-3-2-7-16(17)20(26)23-21(25)27/h4,6,9-11,14H,2-3,5,7-8,12-13H2,1H3,(H,23,26,27)
InChIKeyDXZXYIFOKFNJQM-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.25
Rot. Bonds7

About N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-5-pyridin-3-ylthiophene-2-sulfonamide

N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-5-pyridin-3-ylthiophene-2-sulfonamide (PubChem CID 20601020) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-5-pyridin-3-ylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-5-pyridin-3-ylthiophene-2-sulfonamide
PubChem CID20601020
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC NameN-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-5-pyridin-3-ylthiophene-2-sulfonamide
SMILESCN(CCCn1c2c(c(=O)[nH]c1=O)CCCC2)S(=O)(=O)c1ccc(-c2cccnc2)s1
InChIInChI=1S/C21H24N4O4S2/c1-24(31(28,29)19-10-9-18(30-19)15-6-4-11-22-14-15)12-5-13-25-17-8-3-2-7-16(17)20(26)23-21(25)27/h4,6,9-11,14H,2-3,5,7-8,12-13H2,1H3,(H,23,26,27)
InChIKeyDXZXYIFOKFNJQM-UHFFFAOYSA-N
XLogP2.25
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-5-pyridin-3-ylthiophene-2-sulfonamide?
The IUPAC name of N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-5-pyridin-3-ylthiophene-2-sulfonamide (CID 20601020) is N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-5-pyridin-3-ylthiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-5-pyridin-3-ylthiophene-2-sulfonamide?
The canonical SMILES for N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-5-pyridin-3-ylthiophene-2-sulfonamide is CN(CCCn1c2c(c(=O)[nH]c1=O)CCCC2)S(=O)(=O)c1ccc(-c2cccnc2)s1.
What is the InChIKey of N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-5-pyridin-3-ylthiophene-2-sulfonamide?
The InChIKey is DXZXYIFOKFNJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-24(31(28,29)19-10-9-18(30-19)15-6-4-11-22-14-15)12-5-13-25-17-8-3-2-7-16(17)20(26)23-21(25)27/h4,6,9-11,14H,2-3,5,7-8,12-13H2,1H3,(H,23,26,27).
What are the key properties of N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-5-pyridin-3-ylthiophene-2-sulfonamide?
N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-5-pyridin-3-ylthiophene-2-sulfonamide has a molecular weight of 460.58 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-5-pyridin-3-ylthiophene-2-sulfonamide is sourced from PubChem (CID 20601020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).