N-[(5-chlorothiophen-2-yl)-(5-oxo-4H-1,2,4-thiadiazol-3-yl)methyl]-4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzamide

C23H16ClFN6O4S2 — CID 135874495

IUPACN-[(5-chlorothiophen-2-yl)-(5-oxo-4H-1,2,4-thiadiazol-3-yl)methyl]-4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzamide
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(C(=O)NC(c4nsc(=O)[nH]4)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
InChIInChI=1S/C23H16ClFN6O4S2/c1-26-15-9-14-12(8-13(15)25)21(33)31(22(34)27-14)11-4-2-10(3-5-11)20(32)28-18(16-6-7-17(24)36-16)19-29-23(35)37-30-19/h2-9,18,26H,1H3,(H,27,34)(H,28,32)(H,29,30,35)
InChIKeyPUIOHNAOPQWIHF-UHFFFAOYSA-N
MW559.00 g/mol
LogP3.24
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)-(5-oxo-4H-1,2,4-thiadiazol-3-yl)methyl]-4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzamide

N-[(5-chlorothiophen-2-yl)-(5-oxo-4H-1,2,4-thiadiazol-3-yl)methyl]-4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzamide (PubChem CID 135874495) has the molecular formula C23H16ClFN6O4S2 and a molecular weight of 559.00 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)-(5-oxo-4H-1,2,4-thiadiazol-3-yl)methyl]-4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)-(5-oxo-4H-1,2,4-thiadiazol-3-yl)methyl]-4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzamide
PubChem CID135874495
Molecular FormulaC23H16ClFN6O4S2
Molecular Weight559.00 g/mol
Exact Mass558.03
IUPAC NameN-[(5-chlorothiophen-2-yl)-(5-oxo-4H-1,2,4-thiadiazol-3-yl)methyl]-4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzamide
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(C(=O)NC(c4nsc(=O)[nH]4)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
InChIInChI=1S/C23H16ClFN6O4S2/c1-26-15-9-14-12(8-13(15)25)21(33)31(22(34)27-14)11-4-2-10(3-5-11)20(32)28-18(16-6-7-17(24)36-16)19-29-23(35)37-30-19/h2-9,18,26H,1H3,(H,27,34)(H,28,32)(H,29,30,35)
InChIKeyPUIOHNAOPQWIHF-UHFFFAOYSA-N
XLogP3.24
TPSA141.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.00
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(5-chlorothiophen-2-yl)-(5-oxo-4H-1,2,4-thiadiazol-3-yl)methyl]-4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)-(5-oxo-4H-1,2,4-thiadiazol-3-yl)methyl]-4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)-(5-oxo-4H-1,2,4-thiadiazol-3-yl)methyl]-4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzamide (CID 135874495) is N-[(5-chlorothiophen-2-yl)-(5-oxo-4H-1,2,4-thiadiazol-3-yl)methyl]-4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)-(5-oxo-4H-1,2,4-thiadiazol-3-yl)methyl]-4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)-(5-oxo-4H-1,2,4-thiadiazol-3-yl)methyl]-4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzamide is CNc1cc2[nH]c(=O)n(-c3ccc(C(=O)NC(c4nsc(=O)[nH]4)c4ccc(Cl)s4)cc3)c(=O)c2cc1F.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)-(5-oxo-4H-1,2,4-thiadiazol-3-yl)methyl]-4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzamide?
The InChIKey is PUIOHNAOPQWIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6O4S2/c1-26-15-9-14-12(8-13(15)25)21(33)31(22(34)27-14)11-4-2-10(3-5-11)20(32)28-18(16-6-7-17(24)36-16)19-29-23(35)37-30-19/h2-9,18,26H,1H3,(H,27,34)(H,28,32)(H,29,30,35).
What are the key properties of N-[(5-chlorothiophen-2-yl)-(5-oxo-4H-1,2,4-thiadiazol-3-yl)methyl]-4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzamide?
N-[(5-chlorothiophen-2-yl)-(5-oxo-4H-1,2,4-thiadiazol-3-yl)methyl]-4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzamide has a molecular weight of 559.00 g/mol, XLogP of 3.24, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)-(5-oxo-4H-1,2,4-thiadiazol-3-yl)methyl]-4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzamide is sourced from PubChem (CID 135874495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).