4-(1-benzothiophen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline

C21H11F3N2S — CID 155456289

IUPAC4-(1-benzothiophen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline
SMILESFC(F)(F)c1c2ccccc2cc2c(-c3cc4ccccc4s3)ncnc12
InChIInChI=1S/C21H11F3N2S/c22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17/h1-11H
InChIKeyRFMOINBBOFORMW-UHFFFAOYSA-N
MW380.39 g/mol
LogP6.68
Rot. Bonds1

About 4-(1-benzothiophen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline

4-(1-benzothiophen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline (PubChem CID 155456289) has the molecular formula C21H11F3N2S and a molecular weight of 380.39 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline
PubChem CID155456289
Molecular FormulaC21H11F3N2S
Molecular Weight380.39 g/mol
Exact Mass380.06
IUPAC Name4-(1-benzothiophen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline
SMILESFC(F)(F)c1c2ccccc2cc2c(-c3cc4ccccc4s3)ncnc12
InChIInChI=1S/C21H11F3N2S/c22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17/h1-11H
InChIKeyRFMOINBBOFORMW-UHFFFAOYSA-N
XLogP6.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(thiophen-2-ylmethyl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 3232692
2-[4-[[6-(1-Benzothiophen-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile
CID 118341850
3-Fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 154717442
5-Fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 154717443
5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine
CID 68725661
4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68994383
2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline
CID 68996441
2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinoline
CID 68998823
2-Chloro-4-[7-(2-cyclopropyl-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine
CID 87449230
19-[4-(2-Fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene
CID 134337923
4-(3-Fluoronaphthalen-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine
CID 134387971
4-(3-Tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 135202972

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline?
The IUPAC name of 4-(1-benzothiophen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline (CID 155456289) is 4-(1-benzothiophen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline is FC(F)(F)c1c2ccccc2cc2c(-c3cc4ccccc4s3)ncnc12.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline?
The InChIKey is RFMOINBBOFORMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3N2S/c22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17/h1-11H.
What are the key properties of 4-(1-benzothiophen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline?
4-(1-benzothiophen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline has a molecular weight of 380.39 g/mol, XLogP of 6.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline is sourced from PubChem (CID 155456289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).