N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

C23H19F6N3O3S — CID 43995540

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(Cc2ccco2)c2c1CCCC2)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H19F6N3O3S/c24-22(25,26)13-8-14(23(27,28)29)10-15(9-13)30-19(33)12-36-20-17-5-1-2-6-18(17)32(21(34)31-20)11-16-4-3-7-35-16/h3-4,7-10H,1-2,5-6,11-12H2,(H,30,33)
InChIKeyXJIFIQHTQQMUBH-UHFFFAOYSA-N
MW531.48 g/mol
LogP5.53
Rot. Bonds6

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 43995540) has the molecular formula C23H19F6N3O3S and a molecular weight of 531.48 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID43995540
Molecular FormulaC23H19F6N3O3S
Molecular Weight531.48 g/mol
Exact Mass531.11
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(Cc2ccco2)c2c1CCCC2)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H19F6N3O3S/c24-22(25,26)13-8-14(23(27,28)29)10-15(9-13)30-19(33)12-36-20-17-5-1-2-6-18(17)32(21(34)31-20)11-16-4-3-7-35-16/h3-4,7-10H,1-2,5-6,11-12H2,(H,30,33)
InChIKeyXJIFIQHTQQMUBH-UHFFFAOYSA-N
XLogP5.53
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995558
N-(2,4-difluorophenyl)-2-[[1-(furan-2-ylmethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 27555193
N-(2,3-dimethylphenyl)-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 7596536
N-[(4-fluorophenyl)methyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 7422567
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 43990991
2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7596565
2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7596682
1-(furan-2-ylmethyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one
CID 7596576
2-[[1-(furan-2-ylmethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7596671
2-[[2-oxo-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 41019181
2-[[1-(furan-2-ylmethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 27537202
2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41246001

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 43995540) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is O=C(CSc1nc(=O)n(Cc2ccco2)c2c1CCCC2)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is XJIFIQHTQQMUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O3S/c24-22(25,26)13-8-14(23(27,28)29)10-15(9-13)30-19(33)12-36-20-17-5-1-2-6-18(17)32(21(34)31-20)11-16-4-3-7-35-16/h3-4,7-10H,1-2,5-6,11-12H2,(H,30,33).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 531.48 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 43995540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).