2-chlorothiophene;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-sulfonylurea

C20H15ClFN5O5S2 — CID 87089273

IUPAC2-chlorothiophene;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-sulfonylurea
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)N=S(=O)=O)cc3)c(=O)c2cc1F.Clc1cccs1
InChIInChI=1S/C16H12FN5O5S.C4H3ClS/c1-18-13-7-12-10(6-11(13)17)14(23)22(16(25)20-12)9-4-2-8(3-5-9)19-15(24)21-28(26)27;5-4-2-1-3-6-4/h2-7,18H,1H3,(H,19,24)(H,20,25);1-3H
InChIKeyRMVYJBIXGFWAJM-UHFFFAOYSA-N
MW523.96 g/mol
LogP3.86
Rot. Bonds3

About 2-chlorothiophene;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-sulfonylurea

2-chlorothiophene;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-sulfonylurea (PubChem CID 87089273) has the molecular formula C20H15ClFN5O5S2 and a molecular weight of 523.96 g/mol. Its IUPAC name is 2-chlorothiophene;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-sulfonylurea.

Molecular Properties

Compound Name2-chlorothiophene;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-sulfonylurea
PubChem CID87089273
Molecular FormulaC20H15ClFN5O5S2
Molecular Weight523.96 g/mol
Exact Mass523.02
IUPAC Name2-chlorothiophene;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-sulfonylurea
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)N=S(=O)=O)cc3)c(=O)c2cc1F.Clc1cccs1
InChIInChI=1S/C16H12FN5O5S.C4H3ClS/c1-18-13-7-12-10(6-11(13)17)14(23)22(16(25)20-12)9-4-2-8(3-5-9)19-15(24)21-28(26)27;5-4-2-1-3-6-4/h2-7,18H,1H3,(H,19,24)(H,20,25);1-3H
InChIKeyRMVYJBIXGFWAJM-UHFFFAOYSA-N
XLogP3.86
TPSA142.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.96
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chlorothiophene;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-sulfonylurea?
The IUPAC name of 2-chlorothiophene;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-sulfonylurea (CID 87089273) is 2-chlorothiophene;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-sulfonylurea.
What is the SMILES notation for 2-chlorothiophene;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-sulfonylurea?
The canonical SMILES for 2-chlorothiophene;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-sulfonylurea is CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)N=S(=O)=O)cc3)c(=O)c2cc1F.Clc1cccs1.
What is the InChIKey of 2-chlorothiophene;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-sulfonylurea?
The InChIKey is RMVYJBIXGFWAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O5S.C4H3ClS/c1-18-13-7-12-10(6-11(13)17)14(23)22(16(25)20-12)9-4-2-8(3-5-9)19-15(24)21-28(26)27;5-4-2-1-3-6-4/h2-7,18H,1H3,(H,19,24)(H,20,25);1-3H.
What are the key properties of 2-chlorothiophene;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-sulfonylurea?
2-chlorothiophene;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-sulfonylurea has a molecular weight of 523.96 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorothiophene;1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-sulfonylurea is sourced from PubChem (CID 87089273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).