2-(3-chloro-1-benzothiophen-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylquinazolin-4-one

C27H23ClN2O3S — CID 23849384

IUPAC2-(3-chloro-1-benzothiophen-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylquinazolin-4-one
SMILESCOc1ccc(CCn2c(-c3sc4ccccc4c3Cl)nc3ccc(C)cc3c2=O)cc1OC
InChIInChI=1S/C27H23ClN2O3S/c1-16-8-10-20-19(14-16)27(31)30(13-12-17-9-11-21(32-2)22(15-17)33-3)26(29-20)25-24(28)18-6-4-5-7-23(18)34-25/h4-11,14-15H,12-13H2,1-3H3
InChIKeyGEDSBWANNDWFBW-UHFFFAOYSA-N
MW491.01 g/mol
LogP6.50
Rot. Bonds6

About 2-(3-chloro-1-benzothiophen-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylquinazolin-4-one

2-(3-chloro-1-benzothiophen-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylquinazolin-4-one (PubChem CID 23849384) has the molecular formula C27H23ClN2O3S and a molecular weight of 491.01 g/mol. Its IUPAC name is 2-(3-chloro-1-benzothiophen-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name2-(3-chloro-1-benzothiophen-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylquinazolin-4-one
PubChem CID23849384
Molecular FormulaC27H23ClN2O3S
Molecular Weight491.01 g/mol
Exact Mass490.11
IUPAC Name2-(3-chloro-1-benzothiophen-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylquinazolin-4-one
SMILESCOc1ccc(CCn2c(-c3sc4ccccc4c3Cl)nc3ccc(C)cc3c2=O)cc1OC
InChIInChI=1S/C27H23ClN2O3S/c1-16-8-10-20-19(14-16)27(31)30(13-12-17-9-11-21(32-2)22(15-17)33-3)26(29-20)25-24(28)18-6-4-5-7-23(18)34-25/h4-11,14-15H,12-13H2,1-3H3
InChIKeyGEDSBWANNDWFBW-UHFFFAOYSA-N
XLogP6.50
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.01
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3-chloro-1-benzothiophen-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylquinazolin-4-one with MolForge

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Related Compounds

2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 177158980
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879786
3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134151852
2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3503330
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 26587111
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 4283443
2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione
CID 177159194
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3245246
N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3513990
3-[2-(4-methoxyphenyl)ethyl]-2-(4-phenylphenyl)quinazolin-4-one
CID 17035993

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1-benzothiophen-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylquinazolin-4-one?
The IUPAC name of 2-(3-chloro-1-benzothiophen-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylquinazolin-4-one (CID 23849384) is 2-(3-chloro-1-benzothiophen-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylquinazolin-4-one.
What is the SMILES notation for 2-(3-chloro-1-benzothiophen-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylquinazolin-4-one?
The canonical SMILES for 2-(3-chloro-1-benzothiophen-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylquinazolin-4-one is COc1ccc(CCn2c(-c3sc4ccccc4c3Cl)nc3ccc(C)cc3c2=O)cc1OC.
What is the InChIKey of 2-(3-chloro-1-benzothiophen-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylquinazolin-4-one?
The InChIKey is GEDSBWANNDWFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O3S/c1-16-8-10-20-19(14-16)27(31)30(13-12-17-9-11-21(32-2)22(15-17)33-3)26(29-20)25-24(28)18-6-4-5-7-23(18)34-25/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of 2-(3-chloro-1-benzothiophen-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylquinazolin-4-one?
2-(3-chloro-1-benzothiophen-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylquinazolin-4-one has a molecular weight of 491.01 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1-benzothiophen-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylquinazolin-4-one is sourced from PubChem (CID 23849384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).