1-[3-chloro-4-(4-oxochromen-3-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

C21H15ClN2O5S2 — CID 89281222

IUPAC1-[3-chloro-4-(4-oxochromen-3-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-c3coc4ccccc4c3=O)c(Cl)c2)s1
InChIInChI=1S/C21H15ClN2O5S2/c1-12-6-9-19(30-12)31(27,28)24-21(26)23-13-7-8-14(17(22)10-13)16-11-29-18-5-3-2-4-15(18)20(16)25/h2-11H,1H3,(H2,23,24,26)
InChIKeyFMPLZFWJDKZLIK-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.99
Rot. Bonds4

About 1-[3-chloro-4-(4-oxochromen-3-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

1-[3-chloro-4-(4-oxochromen-3-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (PubChem CID 89281222) has the molecular formula C21H15ClN2O5S2 and a molecular weight of 474.95 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-oxochromen-3-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[3-chloro-4-(4-oxochromen-3-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
PubChem CID89281222
Molecular FormulaC21H15ClN2O5S2
Molecular Weight474.95 g/mol
Exact Mass474.01
IUPAC Name1-[3-chloro-4-(4-oxochromen-3-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-c3coc4ccccc4c3=O)c(Cl)c2)s1
InChIInChI=1S/C21H15ClN2O5S2/c1-12-6-9-19(30-12)31(27,28)24-21(26)23-13-7-8-14(17(22)10-13)16-11-29-18-5-3-2-4-15(18)20(16)25/h2-11H,1H3,(H2,23,24,26)
InChIKeyFMPLZFWJDKZLIK-UHFFFAOYSA-N
XLogP4.99
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4-oxochromen-3-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[3-chloro-4-(4-oxochromen-3-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (CID 89281222) is 1-[3-chloro-4-(4-oxochromen-3-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[3-chloro-4-(4-oxochromen-3-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[3-chloro-4-(4-oxochromen-3-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-c3coc4ccccc4c3=O)c(Cl)c2)s1.
What is the InChIKey of 1-[3-chloro-4-(4-oxochromen-3-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The InChIKey is FMPLZFWJDKZLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O5S2/c1-12-6-9-19(30-12)31(27,28)24-21(26)23-13-7-8-14(17(22)10-13)16-11-29-18-5-3-2-4-15(18)20(16)25/h2-11H,1H3,(H2,23,24,26).
What are the key properties of 1-[3-chloro-4-(4-oxochromen-3-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
1-[3-chloro-4-(4-oxochromen-3-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea has a molecular weight of 474.95 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(4-oxochromen-3-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is sourced from PubChem (CID 89281222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).