1-(5-chloro-3-fluorothiophen-2-yl)sulfonyl-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea

C19H12ClFN4O5S2 — CID 90991754

IUPAC1-(5-chloro-3-fluorothiophen-2-yl)sulfonyl-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea
SMILESNC(=O)N(c1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1)S(=O)(=O)c1sc(Cl)cc1F
InChIInChI=1S/C19H12ClFN4O5S2/c20-15-9-13(21)17(31-15)32(29,30)25(18(22)27)11-7-5-10(6-8-11)24-16(26)12-3-1-2-4-14(12)23-19(24)28/h1-9H,(H2,22,27)(H,23,28)
InChIKeyBGPPHFCGUWOWTR-UHFFFAOYSA-N
MW494.91 g/mol
LogP2.81
Rot. Bonds4

About 1-(5-chloro-3-fluorothiophen-2-yl)sulfonyl-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea

1-(5-chloro-3-fluorothiophen-2-yl)sulfonyl-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea (PubChem CID 90991754) has the molecular formula C19H12ClFN4O5S2 and a molecular weight of 494.91 g/mol. Its IUPAC name is 1-(5-chloro-3-fluorothiophen-2-yl)sulfonyl-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chloro-3-fluorothiophen-2-yl)sulfonyl-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea
PubChem CID90991754
Molecular FormulaC19H12ClFN4O5S2
Molecular Weight494.91 g/mol
Exact Mass493.99
IUPAC Name1-(5-chloro-3-fluorothiophen-2-yl)sulfonyl-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea
SMILESNC(=O)N(c1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1)S(=O)(=O)c1sc(Cl)cc1F
InChIInChI=1S/C19H12ClFN4O5S2/c20-15-9-13(21)17(31-15)32(29,30)25(18(22)27)11-7-5-10(6-8-11)24-16(26)12-3-1-2-4-14(12)23-19(24)28/h1-9H,(H2,22,27)(H,23,28)
InChIKeyBGPPHFCGUWOWTR-UHFFFAOYSA-N
XLogP2.81
TPSA135.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-fluorothiophen-2-yl)sulfonyl-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea?
The IUPAC name of 1-(5-chloro-3-fluorothiophen-2-yl)sulfonyl-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea (CID 90991754) is 1-(5-chloro-3-fluorothiophen-2-yl)sulfonyl-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(5-chloro-3-fluorothiophen-2-yl)sulfonyl-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea?
The canonical SMILES for 1-(5-chloro-3-fluorothiophen-2-yl)sulfonyl-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea is NC(=O)N(c1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1)S(=O)(=O)c1sc(Cl)cc1F.
What is the InChIKey of 1-(5-chloro-3-fluorothiophen-2-yl)sulfonyl-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea?
The InChIKey is BGPPHFCGUWOWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4O5S2/c20-15-9-13(21)17(31-15)32(29,30)25(18(22)27)11-7-5-10(6-8-11)24-16(26)12-3-1-2-4-14(12)23-19(24)28/h1-9H,(H2,22,27)(H,23,28).
What are the key properties of 1-(5-chloro-3-fluorothiophen-2-yl)sulfonyl-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea?
1-(5-chloro-3-fluorothiophen-2-yl)sulfonyl-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea has a molecular weight of 494.91 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-fluorothiophen-2-yl)sulfonyl-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea is sourced from PubChem (CID 90991754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).