2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

C26H28ClN3O3S — CID 4828310

IUPAC2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
SMILESCC(Sc1nc2cc(Cl)ccc2c(=O)n1CC1CCCO1)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C26H28ClN3O3S/c1-16(24(31)28-22-10-4-7-17-6-2-3-9-20(17)22)34-26-29-23-14-18(27)11-12-21(23)25(32)30(26)15-19-8-5-13-33-19/h2-3,6,9,11-12,14,16,19,22H,4-5,7-8,10,13,15H2,1H3,(H,28,31)
InChIKeyOELGLKDKCQQPQF-UHFFFAOYSA-N
MW498.05 g/mol
LogP4.90
Rot. Bonds6

About 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide (PubChem CID 4828310) has the molecular formula C26H28ClN3O3S and a molecular weight of 498.05 g/mol. Its IUPAC name is 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide.

Molecular Properties

Compound Name2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
PubChem CID4828310
Molecular FormulaC26H28ClN3O3S
Molecular Weight498.05 g/mol
Exact Mass497.15
IUPAC Name2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
SMILESCC(Sc1nc2cc(Cl)ccc2c(=O)n1CC1CCCO1)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C26H28ClN3O3S/c1-16(24(31)28-22-10-4-7-17-6-2-3-9-20(17)22)34-26-29-23-14-18(27)11-12-21(23)25(32)30(26)15-19-8-5-13-33-19/h2-3,6,9,11-12,14,16,19,22H,4-5,7-8,10,13,15H2,1H3,(H,28,31)
InChIKeyOELGLKDKCQQPQF-UHFFFAOYSA-N
XLogP4.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 54.90
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
(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
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
(2R)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 9407484
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
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 2650525
(2S)-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanenitrile
CID 7739412
(2S)-N-benzyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 7869068

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
The IUPAC name of 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide (CID 4828310) is 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide.
What is the SMILES notation for 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
The canonical SMILES for 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide is CC(Sc1nc2cc(Cl)ccc2c(=O)n1CC1CCCO1)C(=O)NC1CCCc2ccccc21.
What is the InChIKey of 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
The InChIKey is OELGLKDKCQQPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3S/c1-16(24(31)28-22-10-4-7-17-6-2-3-9-20(17)22)34-26-29-23-14-18(27)11-12-21(23)25(32)30(26)15-19-8-5-13-33-19/h2-3,6,9,11-12,14,16,19,22H,4-5,7-8,10,13,15H2,1H3,(H,28,31).
What are the key properties of 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide has a molecular weight of 498.05 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide is sourced from PubChem (CID 4828310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).