2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide

C26H29N5O3S — CID 4832903

IUPAC2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
SMILESCc1c(-n2c(SCC(=O)NC(C)C(C)C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H29N5O3S/c1-16(2)17(3)27-22(32)15-35-26-28-21-14-10-9-13-20(21)24(33)30(26)23-18(4)29(5)31(25(23)34)19-11-7-6-8-12-19/h6-14,16-17H,15H2,1-5H3,(H,27,32)
InChIKeyXVQPAATVTGKSDV-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.44
Rot. Bonds7

About 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide

2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide (PubChem CID 4832903) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
PubChem CID4832903
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
SMILESCc1c(-n2c(SCC(=O)NC(C)C(C)C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H29N5O3S/c1-16(2)17(3)27-22(32)15-35-26-28-21-14-10-9-13-20(21)24(33)30(26)23-18(4)29(5)31(25(23)34)19-11-7-6-8-12-19/h6-14,16-17H,15H2,1-5H3,(H,27,32)
InChIKeyXVQPAATVTGKSDV-UHFFFAOYSA-N
XLogP3.44
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42971013
N-[(2S)-3-methylbutan-2-yl]-2-(4-oxo-3-pyridin-3-ylquinazolin-2-yl)sulfanylacetamide
CID 40584082
N-(3-methylbutan-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 51140960
N-[(2S)-3-methylbutan-2-yl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7456164
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652379
N-[(2S)-3-methylbutan-2-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40571986
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652421
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42966163
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-pentan-2-ylacetamide
CID 3376172
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 17430885
methyl 2-[2-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647593
N-(3-methylbutan-2-yl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 17411558

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide (CID 4832903) is 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide is Cc1c(-n2c(SCC(=O)NC(C)C(C)C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide?
The InChIKey is XVQPAATVTGKSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-16(2)17(3)27-22(32)15-35-26-28-21-14-10-9-13-20(21)24(33)30(26)23-18(4)29(5)31(25(23)34)19-11-7-6-8-12-19/h6-14,16-17H,15H2,1-5H3,(H,27,32).
What are the key properties of 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide?
2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide has a molecular weight of 491.62 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 4832903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).