N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide

C22H27N3O2S — CID 4877291

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SC(C)C(=O)NCCC2=CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C22H27N3O2S/c1-3-15-25-21(27)18-11-7-8-12-19(18)24-22(25)28-16(2)20(26)23-14-13-17-9-5-4-6-10-17/h3,7-9,11-12,16H,1,4-6,10,13-15H2,2H3,(H,23,26)
InChIKeyGBNDEBFHWVSELE-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.07
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide (PubChem CID 4877291) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
PubChem CID4877291
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SC(C)C(=O)NCCC2=CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C22H27N3O2S/c1-3-15-25-21(27)18-11-7-8-12-19(18)24-22(25)28-16(2)20(26)23-14-13-17-9-5-4-6-10-17/h3,7-9,11-12,16H,1,4-6,10,13-15H2,2H3,(H,23,26)
InChIKeyGBNDEBFHWVSELE-UHFFFAOYSA-N
XLogP4.07
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide (CID 4877291) is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide is C=CCn1c(SC(C)C(=O)NCCC2=CCCCC2)nc2ccccc2c1=O.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is GBNDEBFHWVSELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-3-15-25-21(27)18-11-7-8-12-19(18)24-22(25)28-16(2)20(26)23-14-13-17-9-5-4-6-10-17/h3,7-9,11-12,16H,1,4-6,10,13-15H2,2H3,(H,23,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 397.54 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 4877291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).