7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

C24H23ClN2O3S — CID 40960494

IUPAC7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESO=C(CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)c1ccc2c(c1)CCC2
InChIInChI=1S/C24H23ClN2O3S/c25-18-8-9-20-21(12-18)26-24(27(23(20)29)13-19-5-2-10-30-19)31-14-22(28)17-7-6-15-3-1-4-16(15)11-17/h6-9,11-12,19H,1-5,10,13-14H2/t19-/m0/s1
InChIKeyBVRUKHNJHUDMAO-IBGZPJMESA-N
MW454.98 g/mol
LogP4.69
Rot. Bonds6

About 7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 40960494) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is 7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
PubChem CID40960494
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC Name7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESO=C(CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)c1ccc2c(c1)CCC2
InChIInChI=1S/C24H23ClN2O3S/c25-18-8-9-20-21(12-18)26-24(27(23(20)29)13-19-5-2-10-30-19)31-14-22(28)17-7-6-15-3-1-4-16(15)11-17/h6-9,11-12,19H,1-5,10,13-14H2/t19-/m0/s1
InChIKeyBVRUKHNJHUDMAO-IBGZPJMESA-N
XLogP4.69
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-3-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601242
2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7739460
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclooctylacetamide
CID 40960765
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-phenylacetamide
CID 4828647
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 4828340
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 4828396
7-chloro-3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanylquinazolin-4-one
CID 41095575
7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739405
7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739354
N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 16511230
(2R)-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 40744913

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (CID 40960494) is 7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)c1ccc2c(c1)CCC2.
What is the InChIKey of 7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is BVRUKHNJHUDMAO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c25-18-8-9-20-21(12-18)26-24(27(23(20)29)13-19-5-2-10-30-19)31-14-22(28)17-7-6-15-3-1-4-16(15)11-17/h6-9,11-12,19H,1-5,10,13-14H2/t19-/m0/s1.
What are the key properties of 7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 454.98 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 40960494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).