(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide

C20H21N3O2S2 — CID 9268004

IUPAC(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nc(-c2cccs2)nc2ccccc12)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C20H21N3O2S2/c1-13(19(24)21-12-14-6-4-10-25-14)27-20-15-7-2-3-8-16(15)22-18(23-20)17-9-5-11-26-17/h2-3,5,7-9,11,13-14H,4,6,10,12H2,1H3,(H,21,24)/t13-,14+/m0/s1
InChIKeyGPMXXERPVNETOS-UONOGXRCSA-N
MW399.54 g/mol
LogP4.13
Rot. Bonds6

About (2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide

(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide (PubChem CID 9268004) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
PubChem CID9268004
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nc(-c2cccs2)nc2ccccc12)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C20H21N3O2S2/c1-13(19(24)21-12-14-6-4-10-25-14)27-20-15-7-2-3-8-16(15)22-18(23-20)17-9-5-11-26-17/h2-3,5,7-9,11,13-14H,4,6,10,12H2,1H3,(H,21,24)/t13-,14+/m0/s1
InChIKeyGPMXXERPVNETOS-UONOGXRCSA-N
XLogP4.13
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(ethylcarbamoyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
CID 7606681
(2R)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 41176307
N-(oxolan-2-ylmethyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135544785
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 42051872
N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
CID 4786218
N-(oxolan-2-ylmethyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17485614
(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51968063
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 42890626
(2R)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40937982
(2S)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40937981
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 18201879
1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
CID 17375034

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide (CID 9268004) is (2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide is C[C@H](Sc1nc(-c2cccs2)nc2ccccc12)C(=O)NC[C@H]1CCCO1.
What is the InChIKey of (2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide?
The InChIKey is GPMXXERPVNETOS-UONOGXRCSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-13(19(24)21-12-14-6-4-10-25-14)27-20-15-7-2-3-8-16(15)22-18(23-20)17-9-5-11-26-17/h2-3,5,7-9,11,13-14H,4,6,10,12H2,1H3,(H,21,24)/t13-,14+/m0/s1.
What are the key properties of (2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide?
(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide has a molecular weight of 399.54 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 9268004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).