3-(2,4-dioxoquinazolin-1-yl)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]propanamide

C19H25N3O4S — CID 96529621

IUPAC3-(2,4-dioxoquinazolin-1-yl)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]propanamide
SMILESCC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C1
InChIInChI=1S/C19H25N3O4S/c1-2-27(26)14-7-5-6-13(12-14)20-17(23)10-11-22-16-9-4-3-8-15(16)18(24)21-19(22)25/h3-4,8-9,13-14H,2,5-7,10-12H2,1H3,(H,20,23)(H,21,24,25)/t13-,14+,27+/m0/s1
InChIKeyDXTGYJOZNNJUJA-JDBVMXIESA-N
MW391.49 g/mol
LogP1.28
Rot. Bonds6

About 3-(2,4-dioxoquinazolin-1-yl)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]propanamide

3-(2,4-dioxoquinazolin-1-yl)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]propanamide (PubChem CID 96529621) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-(2,4-dioxoquinazolin-1-yl)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]propanamide.

Molecular Properties

Compound Name3-(2,4-dioxoquinazolin-1-yl)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]propanamide
PubChem CID96529621
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name3-(2,4-dioxoquinazolin-1-yl)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]propanamide
SMILESCC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C1
InChIInChI=1S/C19H25N3O4S/c1-2-27(26)14-7-5-6-13(12-14)20-17(23)10-11-22-16-9-4-3-8-15(16)18(24)21-19(22)25/h3-4,8-9,13-14H,2,5-7,10-12H2,1H3,(H,20,23)(H,21,24,25)/t13-,14+,27+/m0/s1
InChIKeyDXTGYJOZNNJUJA-JDBVMXIESA-N
XLogP1.28
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxoquinazolin-1-yl)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]propanamide?
The IUPAC name of 3-(2,4-dioxoquinazolin-1-yl)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]propanamide (CID 96529621) is 3-(2,4-dioxoquinazolin-1-yl)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]propanamide.
What is the SMILES notation for 3-(2,4-dioxoquinazolin-1-yl)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]propanamide?
The canonical SMILES for 3-(2,4-dioxoquinazolin-1-yl)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]propanamide is CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C1.
What is the InChIKey of 3-(2,4-dioxoquinazolin-1-yl)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]propanamide?
The InChIKey is DXTGYJOZNNJUJA-JDBVMXIESA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-2-27(26)14-7-5-6-13(12-14)20-17(23)10-11-22-16-9-4-3-8-15(16)18(24)21-19(22)25/h3-4,8-9,13-14H,2,5-7,10-12H2,1H3,(H,20,23)(H,21,24,25)/t13-,14+,27+/m0/s1.
What are the key properties of 3-(2,4-dioxoquinazolin-1-yl)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]propanamide?
3-(2,4-dioxoquinazolin-1-yl)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]propanamide has a molecular weight of 391.49 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxoquinazolin-1-yl)-N-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]propanamide is sourced from PubChem (CID 96529621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).