2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C23H31N3O2S — CID 42970539

IUPAC2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCCCCn1c(SC(C)C(=O)NCCC2=CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C23H31N3O2S/c1-3-4-16-26-22(28)19-12-8-9-13-20(19)25-23(26)29-17(2)21(27)24-15-14-18-10-6-5-7-11-18/h8-10,12-13,17H,3-7,11,14-16H2,1-2H3,(H,24,27)
InChIKeyMZQQQTBSHWMCKV-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.68
Rot. Bonds9

About 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide

2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 42970539) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID42970539
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCCCCn1c(SC(C)C(=O)NCCC2=CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C23H31N3O2S/c1-3-4-16-26-22(28)19-12-8-9-13-20(19)25-23(26)29-17(2)21(27)24-15-14-18-10-6-5-7-11-18/h8-10,12-13,17H,3-7,11,14-16H2,1-2H3,(H,24,27)
InChIKeyMZQQQTBSHWMCKV-UHFFFAOYSA-N
XLogP4.68
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46621128
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7856966
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18076608
(2S)-N-carbamoyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2651394
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 8980500
(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylpropanamide
CID 7582219
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2087753
(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2682489
3-benzyl-2-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid
CID 4830951
3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid
CID 2513090
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 3432906
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 42970539) is 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide is CCCCn1c(SC(C)C(=O)NCCC2=CCCCC2)nc2ccccc2c1=O.
What is the InChIKey of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is MZQQQTBSHWMCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-3-4-16-26-22(28)19-12-8-9-13-20(19)25-23(26)29-17(2)21(27)24-15-14-18-10-6-5-7-11-18/h8-10,12-13,17H,3-7,11,14-16H2,1-2H3,(H,24,27).
What are the key properties of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 413.59 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 42970539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).