2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide

C27H31N5O2S — CID 3987313

IUPAC2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
SMILESCCC(C)n1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C27H31N5O2S/c1-6-18(2)31-25(34)20-14-10-11-15-21(20)28-26(31)35-17-24(33)29-23-16-22(27(3,4)5)30-32(23)19-12-8-7-9-13-19/h7-16,18H,6,17H2,1-5H3,(H,29,33)
InChIKeyMBKXTGPSMICLPM-UHFFFAOYSA-N
MW489.65 g/mol
LogP5.58
Rot. Bonds7

About 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide

2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide (PubChem CID 3987313) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
PubChem CID3987313
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
SMILESCCC(C)n1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C27H31N5O2S/c1-6-18(2)31-25(34)20-14-10-11-15-21(20)28-26(31)35-17-24(33)29-23-16-22(27(3,4)5)30-32(23)19-12-8-7-9-13-19/h7-16,18H,6,17H2,1-5H3,(H,29,33)
InChIKeyMBKXTGPSMICLPM-UHFFFAOYSA-N
XLogP5.58
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide with MolForge

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Related Compounds

2-{[(4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]sulfanyl}-4(3H)-quinazolinone
CID 135496880
N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide
CID 732509
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2102986
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6866193
N-(2-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzylamino)-2-oxoethyl)benzamide
CID 49862334
N-(3-aminopropyl)-5-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)-N-isopropyl-2-methylbenzamide
CID 52943387
N-(2-(dimethylamino)ethyl)-N-methyl-5-oxo-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carboxamide
CID 135910455
2-(4-methylpiperazine-1-carbonyl)pyrazolo[1,5-a]quinazolin-5(4H)-one
CID 135965961
N-(2-(dimethylamino)ethyl)-N-methyl-3-(5-oxo-4,5-dihydropyrazolo[1,5-a]quinazolin-2-yl)benzamide
CID 135966078
2-methyl-4-(4-methylbenzyl)pyrazolo[1,5-a]quinazolin-5(4H)-one
CID 1481841
3-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)quinazolin-4(3H)-one
CID 63153
4(3H)-Quinazolinone, 2-methyl-3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-
CID 63256

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
The IUPAC name of 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide (CID 3987313) is 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide.
What is the SMILES notation for 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
The canonical SMILES for 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide is CCC(C)n1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
The InChIKey is MBKXTGPSMICLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-6-18(2)31-25(34)20-14-10-11-15-21(20)28-26(31)35-17-24(33)29-23-16-22(27(3,4)5)30-32(23)19-12-8-7-9-13-19/h7-16,18H,6,17H2,1-5H3,(H,29,33).
What are the key properties of 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide has a molecular weight of 489.65 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide is sourced from PubChem (CID 3987313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).