1-[3-chloro-4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

C20H14Cl2N4O5S2 — CID 20799150

IUPAC1-[3-chloro-4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESCOc1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2c1
InChIInChI=1S/C20H14Cl2N4O5S2/c1-31-12-3-4-15-13(9-12)19(27)26(10-23-15)16-5-2-11(8-14(16)21)24-20(28)25-33(29,30)18-7-6-17(22)32-18/h2-10H,1H3,(H2,24,25,28)
InChIKeyYHAVRHLUNZHJGN-UHFFFAOYSA-N
MW525.40 g/mol
LogP4.27
Rot. Bonds5

About 1-[3-chloro-4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

1-[3-chloro-4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 20799150) has the molecular formula C20H14Cl2N4O5S2 and a molecular weight of 525.40 g/mol. Its IUPAC name is 1-[3-chloro-4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[3-chloro-4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
PubChem CID20799150
Molecular FormulaC20H14Cl2N4O5S2
Molecular Weight525.40 g/mol
Exact Mass523.98
IUPAC Name1-[3-chloro-4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESCOc1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2c1
InChIInChI=1S/C20H14Cl2N4O5S2/c1-31-12-3-4-15-13(9-12)19(27)26(10-23-15)16-5-2-11(8-14(16)21)24-20(28)25-33(29,30)18-7-6-17(22)32-18/h2-10H,1H3,(H2,24,25,28)
InChIKeyYHAVRHLUNZHJGN-UHFFFAOYSA-N
XLogP4.27
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.40
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[3-chloro-4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 20799150) is 1-[3-chloro-4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[3-chloro-4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[3-chloro-4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is COc1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2c1.
What is the InChIKey of 1-[3-chloro-4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The InChIKey is YHAVRHLUNZHJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O5S2/c1-31-12-3-4-15-13(9-12)19(27)26(10-23-15)16-5-2-11(8-14(16)21)24-20(28)25-33(29,30)18-7-6-17(22)32-18/h2-10H,1H3,(H2,24,25,28).
What are the key properties of 1-[3-chloro-4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
1-[3-chloro-4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 525.40 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).