1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1-methylurea

C21H17ClFN5O4S2 — CID 91582048

IUPAC1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1-methylurea
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)N(C)S(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
InChIInChI=1S/C21H17ClFN5O4S2/c1-24-16-10-15-13(9-14(16)23)19(29)28(21(31)26-15)12-5-3-11(4-6-12)25-20(30)27(2)34(32)18-8-7-17(22)33-18/h3-10,24H,1-2H3,(H,25,30)(H,26,31)
InChIKeyLBUXAZFGLZPIPD-UHFFFAOYSA-N
MW521.98 g/mol
LogP3.76
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1-methylurea

1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1-methylurea (PubChem CID 91582048) has the molecular formula C21H17ClFN5O4S2 and a molecular weight of 521.98 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1-methylurea
PubChem CID91582048
Molecular FormulaC21H17ClFN5O4S2
Molecular Weight521.98 g/mol
Exact Mass521.04
IUPAC Name1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1-methylurea
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)N(C)S(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
InChIInChI=1S/C21H17ClFN5O4S2/c1-24-16-10-15-13(9-14(16)23)19(29)28(21(31)26-15)12-5-3-11(4-6-12)25-20(30)27(2)34(32)18-8-7-17(22)33-18/h3-10,24H,1-2H3,(H,25,30)(H,26,31)
InChIKeyLBUXAZFGLZPIPD-UHFFFAOYSA-N
XLogP3.76
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.98
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1-methylurea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1-methylurea (CID 91582048) is 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1-methylurea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1-methylurea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1-methylurea is CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)N(C)S(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1-methylurea?
The InChIKey is LBUXAZFGLZPIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O4S2/c1-24-16-10-15-13(9-14(16)23)19(29)28(21(31)26-15)12-5-3-11(4-6-12)25-20(30)27(2)34(32)18-8-7-17(22)33-18/h3-10,24H,1-2H3,(H,25,30)(H,26,31).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1-methylurea?
1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1-methylurea has a molecular weight of 521.98 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-1-methylurea is sourced from PubChem (CID 91582048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).