(2R)-2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one

C20H20N4OS — CID 41038319

IUPAC(2R)-2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one
SMILESC=CCN1C(=O)c2ccccc2N[C@H]1c1cc(C)n(-c2nccs2)c1C
InChIInChI=1S/C20H20N4OS/c1-4-10-23-18(22-17-8-6-5-7-15(17)19(23)25)16-12-13(2)24(14(16)3)20-21-9-11-26-20/h4-9,11-12,18,22H,1,10H2,2-3H3/t18-/m1/s1
InChIKeyBPULINVRXNNXDW-GOSISDBHSA-N
MW364.47 g/mol
LogP4.30
Rot. Bonds4

About (2R)-2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one

(2R)-2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one (PubChem CID 41038319) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is (2R)-2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one
PubChem CID41038319
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name(2R)-2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one
SMILESC=CCN1C(=O)c2ccccc2N[C@H]1c1cc(C)n(-c2nccs2)c1C
InChIInChI=1S/C20H20N4OS/c1-4-10-23-18(22-17-8-6-5-7-15(17)19(23)25)16-12-13(2)24(14(16)3)20-21-9-11-26-20/h4-9,11-12,18,22H,1,10H2,2-3H3/t18-/m1/s1
InChIKeyBPULINVRXNNXDW-GOSISDBHSA-N
XLogP4.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-prop-2-enyl-2-pyridin-2-yl-1,2-dihydroquinazolin-4-one
CID 42915048
(2R)-3-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 92787600
(2R)-2-[2-bromo-4-(2-hydroxyethoxy)phenyl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one
CID 30098070
2-[3-(2-ethoxyethoxy)phenyl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one
CID 54779538
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112784668
2-[4-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one
CID 54780086
2-[4-[(2R)-4-oxo-3-prop-2-enyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 26638727
ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
CID 133155451
2-[(4S,5S)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100656233
(2R)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one
CID 41173305
3-methyl-2-(3-methylthiophen-2-yl)-1,2-dihydroquinazolin-4-one
CID 47117586
5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183013

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one (CID 41038319) is (2R)-2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one is C=CCN1C(=O)c2ccccc2N[C@H]1c1cc(C)n(-c2nccs2)c1C.
What is the InChIKey of (2R)-2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one?
The InChIKey is BPULINVRXNNXDW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-4-10-23-18(22-17-8-6-5-7-15(17)19(23)25)16-12-13(2)24(14(16)3)20-21-9-11-26-20/h4-9,11-12,18,22H,1,10H2,2-3H3/t18-/m1/s1.
What are the key properties of (2R)-2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one?
(2R)-2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one has a molecular weight of 364.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 41038319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).