2-[[2-[(5-chlorothiophen-2-yl)methyl]-5-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C24H18ClFN6O4S2 — CID 67104530

IUPAC2-[[2-[(5-chlorothiophen-2-yl)methyl]-5-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(-c4nc(SCC(=O)O)n(Cc5ccc(Cl)s5)n4)cc3)c(=O)c2cc1F
InChIInChI=1S/C24H18ClFN6O4S2/c1-27-18-9-17-15(8-16(18)26)22(35)32(23(36)28-17)13-4-2-12(3-5-13)21-29-24(37-11-20(33)34)31(30-21)10-14-6-7-19(25)38-14/h2-9,27H,10-11H2,1H3,(H,28,36)(H,33,34)
InChIKeyGGDLPXCIDUEXPM-UHFFFAOYSA-N
MW573.03 g/mol
LogP4.06
Rot. Bonds8

About 2-[[2-[(5-chlorothiophen-2-yl)methyl]-5-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[2-[(5-chlorothiophen-2-yl)methyl]-5-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 67104530) has the molecular formula C24H18ClFN6O4S2 and a molecular weight of 573.03 g/mol. Its IUPAC name is 2-[[2-[(5-chlorothiophen-2-yl)methyl]-5-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[(5-chlorothiophen-2-yl)methyl]-5-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID67104530
Molecular FormulaC24H18ClFN6O4S2
Molecular Weight573.03 g/mol
Exact Mass572.05
IUPAC Name2-[[2-[(5-chlorothiophen-2-yl)methyl]-5-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(-c4nc(SCC(=O)O)n(Cc5ccc(Cl)s5)n4)cc3)c(=O)c2cc1F
InChIInChI=1S/C24H18ClFN6O4S2/c1-27-18-9-17-15(8-16(18)26)22(35)32(23(36)28-17)13-4-2-12(3-5-13)21-29-24(37-11-20(33)34)31(30-21)10-14-6-7-19(25)38-14/h2-9,27H,10-11H2,1H3,(H,28,36)(H,33,34)
InChIKeyGGDLPXCIDUEXPM-UHFFFAOYSA-N
XLogP4.06
TPSA134.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.03
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-[(5-chlorothiophen-2-yl)methyl]-5-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-chlorothiophen-2-yl)methyl]-5-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[(5-chlorothiophen-2-yl)methyl]-5-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 67104530) is 2-[[2-[(5-chlorothiophen-2-yl)methyl]-5-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[(5-chlorothiophen-2-yl)methyl]-5-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[(5-chlorothiophen-2-yl)methyl]-5-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CNc1cc2[nH]c(=O)n(-c3ccc(-c4nc(SCC(=O)O)n(Cc5ccc(Cl)s5)n4)cc3)c(=O)c2cc1F.
What is the InChIKey of 2-[[2-[(5-chlorothiophen-2-yl)methyl]-5-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GGDLPXCIDUEXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6O4S2/c1-27-18-9-17-15(8-16(18)26)22(35)32(23(36)28-17)13-4-2-12(3-5-13)21-29-24(37-11-20(33)34)31(30-21)10-14-6-7-19(25)38-14/h2-9,27H,10-11H2,1H3,(H,28,36)(H,33,34).
What are the key properties of 2-[[2-[(5-chlorothiophen-2-yl)methyl]-5-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[2-[(5-chlorothiophen-2-yl)methyl]-5-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 573.03 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-chlorothiophen-2-yl)methyl]-5-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 67104530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).