(2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C23H29N3O2S — CID 8927315

IUPAC(2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESC[C@H](C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H29N3O2S/c1-13(26-21(28)18-5-3-4-6-19(18)25-22(26)29)20(27)24-14(2)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,13-17H,7-12H2,1-2H3,(H,24,27)(H,25,29)/t13-,14+,15?,16?,17?,23?/m1/s1
InChIKeyFJPFQOOEMHXUCU-CLGNFXNHSA-N
MW411.57 g/mol
LogP4.34
Rot. Bonds4

About (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

(2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 8927315) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID8927315
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name(2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESC[C@H](C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H29N3O2S/c1-13(26-21(28)18-5-3-4-6-19(18)25-22(26)29)20(27)24-14(2)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,13-17H,7-12H2,1-2H3,(H,24,27)(H,25,29)/t13-,14+,15?,16?,17?,23?/m1/s1
InChIKeyFJPFQOOEMHXUCU-CLGNFXNHSA-N
XLogP4.34
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 8927315) is (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is C[C@H](C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2)n1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is FJPFQOOEMHXUCU-CLGNFXNHSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-13(26-21(28)18-5-3-4-6-19(18)25-22(26)29)20(27)24-14(2)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,13-17H,7-12H2,1-2H3,(H,24,27)(H,25,29)/t13-,14+,15?,16?,17?,23?/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
(2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 411.57 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 8927315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).