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

C21H17ClFN5O3S — CID 20799540

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1
InChIInChI=1S/C21H17ClFN5O3S/c1-24-11-2-5-14-16(9-11)27-21(31)28(19(14)29)17-6-3-12(8-15(17)23)26-20(30)25-10-13-4-7-18(22)32-13/h2-9,24H,10H2,1H3,(H,27,31)(H2,25,26,30)
InChIKeyRBYJUNBUGGMNCQ-UHFFFAOYSA-N
MW473.92 g/mol
LogP3.90
Rot. Bonds5

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

1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (PubChem CID 20799540) has the molecular formula C21H17ClFN5O3S and a molecular weight of 473.92 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
PubChem CID20799540
Molecular FormulaC21H17ClFN5O3S
Molecular Weight473.92 g/mol
Exact Mass473.07
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1
InChIInChI=1S/C21H17ClFN5O3S/c1-24-11-2-5-14-16(9-11)27-21(31)28(19(14)29)17-6-3-12(8-15(17)23)26-20(30)25-10-13-4-7-18(22)32-13/h2-9,24H,10H2,1H3,(H,27,31)(H2,25,26,30)
InChIKeyRBYJUNBUGGMNCQ-UHFFFAOYSA-N
XLogP3.90
TPSA108.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (CID 20799540) is 1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The InChIKey is RBYJUNBUGGMNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3S/c1-24-11-2-5-14-16(9-11)27-21(31)28(19(14)29)17-6-3-12(8-15(17)23)26-20(30)25-10-13-4-7-18(22)32-13/h2-9,24H,10H2,1H3,(H,27,31)(H2,25,26,30).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea has a molecular weight of 473.92 g/mol, XLogP of 3.90, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 20799540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).