(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide

C20H26ClN3O3S — CID 40930268

IUPAC(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESCC(C)Cn1c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C20H26ClN3O3S/c1-12(2)11-24-19(26)16-9-14(21)6-7-17(16)23-20(24)28-13(3)18(25)22-10-15-5-4-8-27-15/h6-7,9,12-13,15H,4-5,8,10-11H2,1-3H3,(H,22,25)/t13-,15+/m1/s1
InChIKeyZJAAYBWPQSMVTC-HIFRSBDPSA-N
MW423.97 g/mol
LogP3.48
Rot. Bonds7

About (2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide

(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide (PubChem CID 40930268) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is (2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
PubChem CID40930268
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC Name(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESCC(C)Cn1c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C20H26ClN3O3S/c1-12(2)11-24-19(26)16-9-14(21)6-7-17(16)23-20(24)28-13(3)18(25)22-10-15-5-4-8-27-15/h6-7,9,12-13,15H,4-5,8,10-11H2,1-3H3,(H,22,25)/t13-,15+/m1/s1
InChIKeyZJAAYBWPQSMVTC-HIFRSBDPSA-N
XLogP3.48
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40930270
(2S)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40930269
(2S)-2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41082919
(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51968063
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
CID 46623419
(2R)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7739417
(2S)-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]propanamide
CID 98491991
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 42890626
(2S)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 7739408
(2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 7739407
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41094711
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 16592951

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of (2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide (CID 40930268) is (2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for (2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for (2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide is CC(C)Cn1c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of (2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The InChIKey is ZJAAYBWPQSMVTC-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H26ClN3O3S/c1-12(2)11-24-19(26)16-9-14(21)6-7-17(16)23-20(24)28-13(3)18(25)22-10-15-5-4-8-27-15/h6-7,9,12-13,15H,4-5,8,10-11H2,1-3H3,(H,22,25)/t13-,15+/m1/s1.
What are the key properties of (2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide has a molecular weight of 423.97 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 40930268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).