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

C26H17ClF3N5O5S2 — CID 11273671

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-[(3,4,5-trifluorophenyl)methylamino]-1H-quinazolin-3-yl]phenyl]urea
SMILESO=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCc4cc(F)c(F)c(F)c4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C26H17ClF3N5O5S2/c27-21-7-8-22(41-21)42(39,40)34-25(37)32-14-1-4-16(5-2-14)35-24(36)17-6-3-15(11-20(17)33-26(35)38)31-12-13-9-18(28)23(30)19(29)10-13/h1-11,31H,12H2,(H,33,38)(H2,32,34,37)
InChIKeyFLYBCDJZAYVMNH-UHFFFAOYSA-N
MW636.03 g/mol
LogP4.93
Rot. Bonds7

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-[(3,4,5-trifluorophenyl)methylamino]-1H-quinazolin-3-yl]phenyl]urea (PubChem CID 11273671) has the molecular formula C26H17ClF3N5O5S2 and a molecular weight of 636.03 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-[(3,4,5-trifluorophenyl)methylamino]-1H-quinazolin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-[(3,4,5-trifluorophenyl)methylamino]-1H-quinazolin-3-yl]phenyl]urea
PubChem CID11273671
Molecular FormulaC26H17ClF3N5O5S2
Molecular Weight636.03 g/mol
Exact Mass635.03
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-[(3,4,5-trifluorophenyl)methylamino]-1H-quinazolin-3-yl]phenyl]urea
SMILESO=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCc4cc(F)c(F)c(F)c4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C26H17ClF3N5O5S2/c27-21-7-8-22(41-21)42(39,40)34-25(37)32-14-1-4-16(5-2-14)35-24(36)17-6-3-15(11-20(17)33-26(35)38)31-12-13-9-18(28)23(30)19(29)10-13/h1-11,31H,12H2,(H,33,38)(H2,32,34,37)
InChIKeyFLYBCDJZAYVMNH-UHFFFAOYSA-N
XLogP4.93
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.03
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-[(3,4,5-trifluorophenyl)methylamino]-1H-quinazolin-3-yl]phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-[(3,4,5-trifluorophenyl)methylamino]-1H-quinazolin-3-yl]phenyl]urea (CID 11273671) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-[(3,4,5-trifluorophenyl)methylamino]-1H-quinazolin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-[(3,4,5-trifluorophenyl)methylamino]-1H-quinazolin-3-yl]phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-[(3,4,5-trifluorophenyl)methylamino]-1H-quinazolin-3-yl]phenyl]urea is O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCc4cc(F)c(F)c(F)c4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-[(3,4,5-trifluorophenyl)methylamino]-1H-quinazolin-3-yl]phenyl]urea?
The InChIKey is FLYBCDJZAYVMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF3N5O5S2/c27-21-7-8-22(41-21)42(39,40)34-25(37)32-14-1-4-16(5-2-14)35-24(36)17-6-3-15(11-20(17)33-26(35)38)31-12-13-9-18(28)23(30)19(29)10-13/h1-11,31H,12H2,(H,33,38)(H2,32,34,37).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-[(3,4,5-trifluorophenyl)methylamino]-1H-quinazolin-3-yl]phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-[(3,4,5-trifluorophenyl)methylamino]-1H-quinazolin-3-yl]phenyl]urea has a molecular weight of 636.03 g/mol, XLogP of 4.93, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-[(3,4,5-trifluorophenyl)methylamino]-1H-quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 11273671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).