(2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide

C17H19ClN4O4S — CID 7739407

IUPAC(2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
SMILESC[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)C(=O)NC(N)=O
InChIInChI=1S/C17H19ClN4O4S/c1-9(14(23)21-16(19)25)27-17-20-13-7-10(18)4-5-12(13)15(24)22(17)8-11-3-2-6-26-11/h4-5,7,9,11H,2-3,6,8H2,1H3,(H3,19,21,23,25)/t9-,11+/m1/s1
InChIKeyGSQUJJQLYFFDDN-KOLCDFICSA-N
MW410.88 g/mol
LogP1.90
Rot. Bonds5

About (2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide

(2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide (PubChem CID 7739407) has the molecular formula C17H19ClN4O4S and a molecular weight of 410.88 g/mol. Its IUPAC name is (2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
PubChem CID7739407
Molecular FormulaC17H19ClN4O4S
Molecular Weight410.88 g/mol
Exact Mass410.08
IUPAC Name(2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
SMILESC[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)C(=O)NC(N)=O
InChIInChI=1S/C17H19ClN4O4S/c1-9(14(23)21-16(19)25)27-17-20-13-7-10(18)4-5-12(13)15(24)22(17)8-11-3-2-6-26-11/h4-5,7,9,11H,2-3,6,8H2,1H3,(H3,19,21,23,25)/t9-,11+/m1/s1
InChIKeyGSQUJJQLYFFDDN-KOLCDFICSA-N
XLogP1.90
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 7739408
(2R)-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 40744913
(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
7-chloro-3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanylquinazolin-4-one
CID 41095575
(2S)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 40960720
7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 98494413
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7739363
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4828310
(2S)-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanenitrile
CID 7739412
(2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 2650528
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 4828340

Frequently Asked Questions

What is the IUPAC name of (2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide (CID 7739407) is (2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide is C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)C(=O)NC(N)=O.
What is the InChIKey of (2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide?
The InChIKey is GSQUJJQLYFFDDN-KOLCDFICSA-N. The full InChI is InChI=1S/C17H19ClN4O4S/c1-9(14(23)21-16(19)25)27-17-20-13-7-10(18)4-5-12(13)15(24)22(17)8-11-3-2-6-26-11/h4-5,7,9,11H,2-3,6,8H2,1H3,(H3,19,21,23,25)/t9-,11+/m1/s1.
What are the key properties of (2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide?
(2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide has a molecular weight of 410.88 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 7739407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).