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

C22H29N3O3S — CID 7856966

IUPAC(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOCCn1c(S[C@@H](C)C(=O)NCCC2=CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C22H29N3O3S/c1-16(20(26)23-13-12-17-8-4-3-5-9-17)29-22-24-19-11-7-6-10-18(19)21(27)25(22)14-15-28-2/h6-8,10-11,16H,3-5,9,12-15H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyLEKOWNWDPHTRHD-INIZCTEOSA-N
MW415.56 g/mol
LogP3.53
Rot. Bonds9

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

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 7856966) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID7856966
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOCCn1c(S[C@@H](C)C(=O)NCCC2=CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C22H29N3O3S/c1-16(20(26)23-13-12-17-8-4-3-5-9-17)29-22-24-19-11-7-6-10-18(19)21(27)25(22)14-15-28-2/h6-8,10-11,16H,3-5,9,12-15H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyLEKOWNWDPHTRHD-INIZCTEOSA-N
XLogP3.53
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 42970539
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46621128
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
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46624504

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 7856966) is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is COCCn1c(S[C@@H](C)C(=O)NCCC2=CCCCC2)nc2ccccc2c1=O.
What is the InChIKey of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is LEKOWNWDPHTRHD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-16(20(26)23-13-12-17-8-4-3-5-9-17)29-22-24-19-11-7-6-10-18(19)21(27)25(22)14-15-28-2/h6-8,10-11,16H,3-5,9,12-15H2,1-2H3,(H,23,26)/t16-/m0/s1.
What are the key properties of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 415.56 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 7856966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).