3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione

C27H26ClFN4O6S2 — CID 161313484

IUPAC3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione
SMILESO=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCN4CCOCC4)ccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C27H26ClFN4O6S2/c28-24-5-6-25(40-24)41(37,38)16-19(34)13-17-1-4-23(21(29)14-17)33-26(35)20-3-2-18(15-22(20)31-27(33)36)30-7-8-32-9-11-39-12-10-32/h1-6,14-15,30H,7-13,16H2,(H,31,36)
InChIKeyUDFBFCSICBRZOP-UHFFFAOYSA-N
MW621.11 g/mol
LogP2.86
Rot. Bonds10

About 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione

3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione (PubChem CID 161313484) has the molecular formula C27H26ClFN4O6S2 and a molecular weight of 621.11 g/mol. Its IUPAC name is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione
PubChem CID161313484
Molecular FormulaC27H26ClFN4O6S2
Molecular Weight621.11 g/mol
Exact Mass620.10
IUPAC Name3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione
SMILESO=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCN4CCOCC4)ccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C27H26ClFN4O6S2/c28-24-5-6-25(40-24)41(37,38)16-19(34)13-17-1-4-23(21(29)14-17)33-26(35)20-3-2-18(15-22(20)31-27(33)36)30-7-8-32-9-11-39-12-10-32/h1-6,14-15,30H,7-13,16H2,(H,31,36)
InChIKeyUDFBFCSICBRZOP-UHFFFAOYSA-N
XLogP2.86
TPSA130.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.11
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione (CID 161313484) is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione is O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCN4CCOCC4)ccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione?
The InChIKey is UDFBFCSICBRZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O6S2/c28-24-5-6-25(40-24)41(37,38)16-19(34)13-17-1-4-23(21(29)14-17)33-26(35)20-3-2-18(15-22(20)31-27(33)36)30-7-8-32-9-11-39-12-10-32/h1-6,14-15,30H,7-13,16H2,(H,31,36).
What are the key properties of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione?
3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione has a molecular weight of 621.11 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 161313484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).