(2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

C19H13F6N3O2S — CID 2609491

IUPAC(2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1-c1cc(C(F)(F)F)ccc1C(F)(F)F)C(N)=O
InChIInChI=1S/C19H13F6N3O2S/c1-9(15(26)29)31-17-27-13-5-3-2-4-11(13)16(30)28(17)14-8-10(18(20,21)22)6-7-12(14)19(23,24)25/h2-9H,1H3,(H2,26,29)/t9-/m0/s1
InChIKeySXVSNPWIZZAFAG-VIFPVBQESA-N
MW461.39 g/mol
LogP4.39
Rot. Bonds4

About (2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 2609491) has the molecular formula C19H13F6N3O2S and a molecular weight of 461.39 g/mol. Its IUPAC name is (2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID2609491
Molecular FormulaC19H13F6N3O2S
Molecular Weight461.39 g/mol
Exact Mass461.06
IUPAC Name(2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1-c1cc(C(F)(F)F)ccc1C(F)(F)F)C(N)=O
InChIInChI=1S/C19H13F6N3O2S/c1-9(15(26)29)31-17-27-13-5-3-2-4-11(13)16(30)28(17)14-8-10(18(20,21)22)6-7-12(14)19(23,24)25/h2-9H,1H3,(H2,26,29)/t9-/m0/s1
InChIKeySXVSNPWIZZAFAG-VIFPVBQESA-N
XLogP4.39
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419008
3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
CID 3577550
(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2609771
(2S)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419965
(2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide
CID 2439546
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427800
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815298
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815301
(2R)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 40584034
N-carbamoyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4316904
(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8661975
(2S)-N-carbamoyl-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide
CID 2638425

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 2609491) is (2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is C[C@H](Sc1nc2ccccc2c(=O)n1-c1cc(C(F)(F)F)ccc1C(F)(F)F)C(N)=O.
What is the InChIKey of (2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is SXVSNPWIZZAFAG-VIFPVBQESA-N. The full InChI is InChI=1S/C19H13F6N3O2S/c1-9(15(26)29)31-17-27-13-5-3-2-4-11(13)16(30)28(17)14-8-10(18(20,21)22)6-7-12(14)19(23,24)25/h2-9H,1H3,(H2,26,29)/t9-/m0/s1.
What are the key properties of (2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 461.39 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2609491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).