N-(3-chloro-4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

C19H21ClFN3O3S — CID 41246298

IUPACN-(3-chloro-4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(CCCO)c2c1CCCC2)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H21ClFN3O3S/c20-14-10-12(6-7-15(14)21)22-17(26)11-28-18-13-4-1-2-5-16(13)24(8-3-9-25)19(27)23-18/h6-7,10,25H,1-5,8-9,11H2,(H,22,26)
InChIKeyKPVHJCSIFLEFSJ-UHFFFAOYSA-N
MW425.91 g/mol
LogP3.03
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 41246298) has the molecular formula C19H21ClFN3O3S and a molecular weight of 425.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID41246298
Molecular FormulaC19H21ClFN3O3S
Molecular Weight425.91 g/mol
Exact Mass425.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(CCCO)c2c1CCCC2)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H21ClFN3O3S/c20-14-10-12(6-7-15(14)21)22-17(26)11-28-18-13-4-1-2-5-16(13)24(8-3-9-25)19(27)23-18/h6-7,10,25H,1-5,8-9,11H2,(H,22,26)
InChIKeyKPVHJCSIFLEFSJ-UHFFFAOYSA-N
XLogP3.03
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41246237
N-(4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41246182
N-(2-chlorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41246286
2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 41245977
N-(3-fluoro-4-methylphenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18588217
methyl 4-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate
CID 41246184
N-(1,3-benzodioxol-5-yl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18588271
N-(3-fluorophenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41245892
2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41246001
2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium
CID 7588129
N-(4-butylphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41246055
N-(3-fluorophenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41245762

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 41246298) is N-(3-chloro-4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is O=C(CSc1nc(=O)n(CCCO)c2c1CCCC2)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is KPVHJCSIFLEFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O3S/c20-14-10-12(6-7-15(14)21)22-17(26)11-28-18-13-4-1-2-5-16(13)24(8-3-9-25)19(27)23-18/h6-7,10,25H,1-5,8-9,11H2,(H,22,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 425.91 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 41246298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).