(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

C22H27N3O2S — CID 8980500

IUPAC(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1C1CC1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C22H27N3O2S/c1-15(20(26)23-14-13-16-7-3-2-4-8-16)28-22-24-19-10-6-5-9-18(19)21(27)25(22)17-11-12-17/h5-7,9-10,15,17H,2-4,8,11-14H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyGRGUOUBVUZRWPN-HNNXBMFYSA-N
MW397.54 g/mol
LogP4.22
Rot. Bonds7

About (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (PubChem CID 8980500) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
PubChem CID8980500
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1C1CC1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C22H27N3O2S/c1-15(20(26)23-14-13-16-7-3-2-4-8-16)28-22-24-19-10-6-5-9-18(19)21(27)25(22)17-11-12-17/h5-7,9-10,15,17H,2-4,8,11-14H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyGRGUOUBVUZRWPN-HNNXBMFYSA-N
XLogP4.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.22
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

N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18076608
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2087753
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 42970539
(2S)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethylpropanamide
CID 8981728
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7856966
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46621128
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 42896909
(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylpropanamide
CID 7582219
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 51217033
3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid
CID 2513090
3-benzyl-2-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid
CID 4830951
(2S)-N-carbamoyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2651394

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (CID 8980500) is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is C[C@H](Sc1nc2ccccc2c(=O)n1C1CC1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is GRGUOUBVUZRWPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-15(20(26)23-14-13-16-7-3-2-4-8-16)28-22-24-19-10-6-5-9-18(19)21(27)25(22)17-11-12-17/h5-7,9-10,15,17H,2-4,8,11-14H2,1H3,(H,23,26)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 397.54 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 8980500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).