(2S)-2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one

C22H23N3O2 — CID 99965142

IUPAC(2S)-2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one
SMILESCCOc1cccc(-n2ccc([C@@H]3N(C)C(=O)c4ccccc4N3C)c2)c1
InChIInChI=1S/C22H23N3O2/c1-4-27-18-9-7-8-17(14-18)25-13-12-16(15-25)21-23(2)20-11-6-5-10-19(20)22(26)24(21)3/h5-15,21H,4H2,1-3H3/t21-/m0/s1
InChIKeyLOEUSWIPPTUNSK-NRFANRHFSA-N
MW361.45 g/mol
LogP4.10
Rot. Bonds4

About (2S)-2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one

(2S)-2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one (PubChem CID 99965142) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (2S)-2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one
PubChem CID99965142
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(2S)-2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one
SMILESCCOc1cccc(-n2ccc([C@@H]3N(C)C(=O)c4ccccc4N3C)c2)c1
InChIInChI=1S/C22H23N3O2/c1-4-27-18-9-7-8-17(14-18)25-13-12-16(15-25)21-23(2)20-11-6-5-10-19(20)22(26)24(21)3/h5-15,21H,4H2,1-3H3/t21-/m0/s1
InChIKeyLOEUSWIPPTUNSK-NRFANRHFSA-N
XLogP4.10
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one?
The IUPAC name of (2S)-2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one (CID 99965142) is (2S)-2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one.
What is the SMILES notation for (2S)-2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one?
The canonical SMILES for (2S)-2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one is CCOc1cccc(-n2ccc([C@@H]3N(C)C(=O)c4ccccc4N3C)c2)c1.
What is the InChIKey of (2S)-2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one?
The InChIKey is LOEUSWIPPTUNSK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-4-27-18-9-7-8-17(14-18)25-13-12-16(15-25)21-23(2)20-11-6-5-10-19(20)22(26)24(21)3/h5-15,21H,4H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one?
(2S)-2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one has a molecular weight of 361.45 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one is sourced from PubChem (CID 99965142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).