6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione

C21H14Cl2N2O5S2 — CID 158113991

IUPAC6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione
SMILESO=C(Cc1ccc(-n2c(=O)[nH]c3ccc(Cl)cc3c2=O)cc1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H14Cl2N2O5S2/c22-13-3-6-17-16(10-13)20(27)25(21(28)24-17)14-4-1-12(2-5-14)9-15(26)11-32(29,30)19-8-7-18(23)31-19/h1-8,10H,9,11H2,(H,24,28)
InChIKeyWVWDIEHDCHXLBS-UHFFFAOYSA-N
MW509.39 g/mol
LogP3.63
Rot. Bonds6

About 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione

6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione (PubChem CID 158113991) has the molecular formula C21H14Cl2N2O5S2 and a molecular weight of 509.39 g/mol. Its IUPAC name is 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione
PubChem CID158113991
Molecular FormulaC21H14Cl2N2O5S2
Molecular Weight509.39 g/mol
Exact Mass507.97
IUPAC Name6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione
SMILESO=C(Cc1ccc(-n2c(=O)[nH]c3ccc(Cl)cc3c2=O)cc1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H14Cl2N2O5S2/c22-13-3-6-17-16(10-13)20(27)25(21(28)24-17)14-4-1-12(2-5-14)9-15(26)11-32(29,30)19-8-7-18(23)31-19/h1-8,10H,9,11H2,(H,24,28)
InChIKeyWVWDIEHDCHXLBS-UHFFFAOYSA-N
XLogP3.63
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione (CID 158113991) is 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione is O=C(Cc1ccc(-n2c(=O)[nH]c3ccc(Cl)cc3c2=O)cc1)CS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione?
The InChIKey is WVWDIEHDCHXLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O5S2/c22-13-3-6-17-16(10-13)20(27)25(21(28)24-17)14-4-1-12(2-5-14)9-15(26)11-32(29,30)19-8-7-18(23)31-19/h1-8,10H,9,11H2,(H,24,28).
What are the key properties of 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione?
6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione has a molecular weight of 509.39 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 158113991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).