(2S)-N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C19H21N3O2S2 — CID 39618489

IUPAC(2S)-N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCc1cc([C@@H](C)NC(=O)[C@H](C)n2c(=S)[nH]c3ccccc3c2=O)c(C)s1
InChIInChI=1S/C19H21N3O2S2/c1-10-9-15(13(4)26-10)11(2)20-17(23)12(3)22-18(24)14-7-5-6-8-16(14)21-19(22)25/h5-9,11-12H,1-4H3,(H,20,23)(H,21,25)/t11-,12+/m1/s1
InChIKeyCTJWKNKBUUVODX-NEPJUHHUSA-N
MW387.53 g/mol
LogP4.18
Rot. Bonds4

About (2S)-N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

(2S)-N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 39618489) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID39618489
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name(2S)-N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCc1cc([C@@H](C)NC(=O)[C@H](C)n2c(=S)[nH]c3ccccc3c2=O)c(C)s1
InChIInChI=1S/C19H21N3O2S2/c1-10-9-15(13(4)26-10)11(2)20-17(23)12(3)22-18(24)14-7-5-6-8-16(14)21-19(22)25/h5-9,11-12H,1-4H3,(H,20,23)(H,21,25)/t11-,12+/m1/s1
InChIKeyCTJWKNKBUUVODX-NEPJUHHUSA-N
XLogP4.18
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S)-N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 39618489) is (2S)-N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is Cc1cc([C@@H](C)NC(=O)[C@H](C)n2c(=S)[nH]c3ccccc3c2=O)c(C)s1.
What is the InChIKey of (2S)-N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is CTJWKNKBUUVODX-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-10-9-15(13(4)26-10)11(2)20-17(23)12(3)22-18(24)14-7-5-6-8-16(14)21-19(22)25/h5-9,11-12H,1-4H3,(H,20,23)(H,21,25)/t11-,12+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
(2S)-N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 387.53 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 39618489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).