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

C16H22BrN3O4S2 — CID 142108174

IUPAC5-bromo-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-2,3-dihydrothiophene-2-sulfonamide
SMILESCN(CCCn1c2c(c(=O)[nH]c1=O)CCCC2)S(=O)(=O)C1CC=C(Br)S1
InChIInChI=1S/C16H22BrN3O4S2/c1-19(26(23,24)14-8-7-13(17)25-14)9-4-10-20-12-6-3-2-5-11(12)15(21)18-16(20)22/h7,14H,2-6,8-10H2,1H3,(H,18,21,22)
InChIKeyYIXSLZYQRRUIRL-UHFFFAOYSA-N
MW464.41 g/mol
LogP1.77
Rot. Bonds6

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

5-bromo-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-2,3-dihydrothiophene-2-sulfonamide (PubChem CID 142108174) has the molecular formula C16H22BrN3O4S2 and a molecular weight of 464.41 g/mol. Its IUPAC name is 5-bromo-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-2,3-dihydrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-2,3-dihydrothiophene-2-sulfonamide
PubChem CID142108174
Molecular FormulaC16H22BrN3O4S2
Molecular Weight464.41 g/mol
Exact Mass463.02
IUPAC Name5-bromo-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-2,3-dihydrothiophene-2-sulfonamide
SMILESCN(CCCn1c2c(c(=O)[nH]c1=O)CCCC2)S(=O)(=O)C1CC=C(Br)S1
InChIInChI=1S/C16H22BrN3O4S2/c1-19(26(23,24)14-8-7-13(17)25-14)9-4-10-20-12-6-3-2-5-11(12)15(21)18-16(20)22/h7,14H,2-6,8-10H2,1H3,(H,18,21,22)
InChIKeyYIXSLZYQRRUIRL-UHFFFAOYSA-N
XLogP1.77
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-2,3-dihydrothiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-2,3-dihydrothiophene-2-sulfonamide (CID 142108174) is 5-bromo-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-2,3-dihydrothiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-2,3-dihydrothiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-2,3-dihydrothiophene-2-sulfonamide is CN(CCCn1c2c(c(=O)[nH]c1=O)CCCC2)S(=O)(=O)C1CC=C(Br)S1.
What is the InChIKey of 5-bromo-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-2,3-dihydrothiophene-2-sulfonamide?
The InChIKey is YIXSLZYQRRUIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O4S2/c1-19(26(23,24)14-8-7-13(17)25-14)9-4-10-20-12-6-3-2-5-11(12)15(21)18-16(20)22/h7,14H,2-6,8-10H2,1H3,(H,18,21,22).
What are the key properties of 5-bromo-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-2,3-dihydrothiophene-2-sulfonamide?
5-bromo-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-2,3-dihydrothiophene-2-sulfonamide has a molecular weight of 464.41 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-2,3-dihydrothiophene-2-sulfonamide is sourced from PubChem (CID 142108174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).