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1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea

C25H18ClFN6O5S2 — CID 21056487

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea
SMILESO=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCc4ccc(F)cc4)ccc3c2=O)cn1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C25H18ClFN6O5S2/c26-20-8-10-22(39-20)40(37,38)32-24(35)31-21-9-6-17(13-29-21)33-23(34)18-7-5-16(11-19(18)30-25(33)36)28-12-14-1-3-15(27)4-2-14/h1-11,13,28H,12H2,(H,30,36)(H2,29,31,32,35)
InChIKeyYGUNMJDQVPKMMQ-UHFFFAOYSA-N
MW601.04 g/mol
LogP4.05
Rot. Bonds7

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea (PubChem CID 21056487) has the molecular formula C25H18ClFN6O5S2 and a molecular weight of 601.04 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea
PubChem CID21056487
Molecular FormulaC25H18ClFN6O5S2
Molecular Weight601.04 g/mol
Exact Mass600.05
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea
SMILESO=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCc4ccc(F)cc4)ccc3c2=O)cn1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C25H18ClFN6O5S2/c26-20-8-10-22(39-20)40(37,38)32-24(35)31-21-9-6-17(13-29-21)33-23(34)18-7-5-16(11-19(18)30-25(33)36)28-12-14-1-3-15(27)4-2-14/h1-11,13,28H,12H2,(H,30,36)(H2,29,31,32,35)
InChIKeyYGUNMJDQVPKMMQ-UHFFFAOYSA-N
XLogP4.05
TPSA155.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.04
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea (CID 21056487) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea is O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCc4ccc(F)cc4)ccc3c2=O)cn1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea?
The InChIKey is YGUNMJDQVPKMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN6O5S2/c26-20-8-10-22(39-20)40(37,38)32-24(35)31-21-9-6-17(13-29-21)33-23(34)18-7-5-16(11-19(18)30-25(33)36)28-12-14-1-3-15(27)4-2-14/h1-11,13,28H,12H2,(H,30,36)(H2,29,31,32,35).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea has a molecular weight of 601.04 g/mol, XLogP of 4.05, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea is sourced from PubChem (CID 21056487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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