(2S)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide

C24H25ClFN3O3S — CID 40960720

IUPAC(2S)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C24H25ClFN3O3S/c1-14(16-5-8-18(26)9-6-16)27-22(30)15(2)33-24-28-21-12-17(25)7-10-20(21)23(31)29(24)13-19-4-3-11-32-19/h5-10,12,14-15,19H,3-4,11,13H2,1-2H3,(H,27,30)/t14-,15-,19-/m0/s1
InChIKeyQMPIVAWCDLSJRJ-DOXZYTNZSA-N
MW490.00 g/mol
LogP4.73
Rot. Bonds7

About (2S)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide

(2S)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 40960720) has the molecular formula C24H25ClFN3O3S and a molecular weight of 490.00 g/mol. Its IUPAC name is (2S)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
PubChem CID40960720
Molecular FormulaC24H25ClFN3O3S
Molecular Weight490.00 g/mol
Exact Mass489.13
IUPAC Name(2S)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C24H25ClFN3O3S/c1-14(16-5-8-18(26)9-6-16)27-22(30)15(2)33-24-28-21-12-17(25)7-10-20(21)23(31)29(24)13-19-4-3-11-32-19/h5-10,12,14-15,19H,3-4,11,13H2,1-2H3,(H,27,30)/t14-,15-,19-/m0/s1
InChIKeyQMPIVAWCDLSJRJ-DOXZYTNZSA-N
XLogP4.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]propanamide
CID 98491991
(2R)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7739417
(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
(2R)-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 40744913
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7739363
7-chloro-3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanylquinazolin-4-one
CID 41095575
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-(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
N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 16511230
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 (2S)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of (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) is (2S)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide is C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)C(=O)N[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is QMPIVAWCDLSJRJ-DOXZYTNZSA-N. The full InChI is InChI=1S/C24H25ClFN3O3S/c1-14(16-5-8-18(26)9-6-16)27-22(30)15(2)33-24-28-21-12-17(25)7-10-20(21)23(31)29(24)13-19-4-3-11-32-19/h5-10,12,14-15,19H,3-4,11,13H2,1-2H3,(H,27,30)/t14-,15-,19-/m0/s1.
What are the key properties of (2S)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
(2S)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 490.00 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 40960720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).