1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

C22H16ClN5O6S2 — CID 20799803

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
SMILESO=C(Nc1ccc(-n2c(=O)[nH]c3cc(C4=NCCO4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H16ClN5O6S2/c23-17-7-8-18(35-17)36(32,33)27-21(30)25-13-2-4-14(5-3-13)28-20(29)15-6-1-12(19-24-9-10-34-19)11-16(15)26-22(28)31/h1-8,11H,9-10H2,(H,26,31)(H2,25,27,30)
InChIKeyHWQHZCNGCAVBKV-UHFFFAOYSA-N
MW545.99 g/mol
LogP2.68
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (PubChem CID 20799803) has the molecular formula C22H16ClN5O6S2 and a molecular weight of 545.99 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
PubChem CID20799803
Molecular FormulaC22H16ClN5O6S2
Molecular Weight545.99 g/mol
Exact Mass545.02
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
SMILESO=C(Nc1ccc(-n2c(=O)[nH]c3cc(C4=NCCO4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H16ClN5O6S2/c23-17-7-8-18(35-17)36(32,33)27-21(30)25-13-2-4-14(5-3-13)28-20(29)15-6-1-12(19-24-9-10-34-19)11-16(15)26-22(28)31/h1-8,11H,9-10H2,(H,26,31)(H2,25,27,30)
InChIKeyHWQHZCNGCAVBKV-UHFFFAOYSA-N
XLogP2.68
TPSA151.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.99
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (CID 20799803) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is O=C(Nc1ccc(-n2c(=O)[nH]c3cc(C4=NCCO4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The InChIKey is HWQHZCNGCAVBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O6S2/c23-17-7-8-18(35-17)36(32,33)27-21(30)25-13-2-4-14(5-3-13)28-20(29)15-6-1-12(19-24-9-10-34-19)11-16(15)26-22(28)31/h1-8,11H,9-10H2,(H,26,31)(H2,25,27,30).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea has a molecular weight of 545.99 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 20799803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).