(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C29H27N5O4S — CID 2430121

IUPAC(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1cccc(-n2c(S[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc3ccccc3c2=O)c1
InChIInChI=1S/C29H27N5O4S/c1-18-25(28(37)34(32(18)3)20-11-6-5-7-12-20)31-26(35)19(2)39-29-30-24-16-9-8-15-23(24)27(36)33(29)21-13-10-14-22(17-21)38-4/h5-17,19H,1-4H3,(H,31,35)/t19-/m0/s1
InChIKeyRWJWXNSZOFMSEI-IBGZPJMESA-N
MW541.63 g/mol
LogP4.31
Rot. Bonds7

About (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 2430121) has the molecular formula C29H27N5O4S and a molecular weight of 541.63 g/mol. Its IUPAC name is (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID2430121
Molecular FormulaC29H27N5O4S
Molecular Weight541.63 g/mol
Exact Mass541.18
IUPAC Name(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1cccc(-n2c(S[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc3ccccc3c2=O)c1
InChIInChI=1S/C29H27N5O4S/c1-18-25(28(37)34(32(18)3)20-11-6-5-7-12-20)31-26(35)19(2)39-29-30-24-16-9-8-15-23(24)27(36)33(29)21-13-10-14-22(17-21)38-4/h5-17,19H,1-4H3,(H,31,35)/t19-/m0/s1
InChIKeyRWJWXNSZOFMSEI-IBGZPJMESA-N
XLogP4.31
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 23737707
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46616970
N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16533066
(2S)-N-cyclopentyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2631950
3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 18292230
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2510113
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42968797
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 41095294
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanamide
CID 41210331
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16514150
3-(3-methoxyphenyl)-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7440062

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 2430121) is (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is COc1cccc(-n2c(S[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc3ccccc3c2=O)c1.
What is the InChIKey of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is RWJWXNSZOFMSEI-IBGZPJMESA-N. The full InChI is InChI=1S/C29H27N5O4S/c1-18-25(28(37)34(32(18)3)20-11-6-5-7-12-20)31-26(35)19(2)39-29-30-24-16-9-8-15-23(24)27(36)33(29)21-13-10-14-22(17-21)38-4/h5-17,19H,1-4H3,(H,31,35)/t19-/m0/s1.
What are the key properties of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 541.63 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2430121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).