2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-4-yl]-6-phenyl-1,3,5-triazine

C21H16ClN3S — CID 170379319

IUPAC2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-4-yl]-6-phenyl-1,3,5-triazine
SMILESC/C=C\c1c(C)sc2cccc(-c3nc(Cl)nc(-c4ccccc4)n3)c12
InChIInChI=1S/C21H16ClN3S/c1-3-8-15-13(2)26-17-12-7-11-16(18(15)17)20-23-19(24-21(22)25-20)14-9-5-4-6-10-14/h3-12H,1-2H3/b8-3-
InChIKeySINAZMBPTASXTL-BAQGIRSFSA-N
MW377.90 g/mol
LogP6.42
Rot. Bonds3

About 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-4-yl]-6-phenyl-1,3,5-triazine

2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-4-yl]-6-phenyl-1,3,5-triazine (PubChem CID 170379319) has the molecular formula C21H16ClN3S and a molecular weight of 377.90 g/mol. Its IUPAC name is 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-4-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-4-yl]-6-phenyl-1,3,5-triazine
PubChem CID170379319
Molecular FormulaC21H16ClN3S
Molecular Weight377.90 g/mol
Exact Mass377.08
IUPAC Name2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-4-yl]-6-phenyl-1,3,5-triazine
SMILESC/C=C\c1c(C)sc2cccc(-c3nc(Cl)nc(-c4ccccc4)n3)c12
InChIInChI=1S/C21H16ClN3S/c1-3-8-15-13(2)26-17-12-7-11-16(18(15)17)20-23-19(24-21(22)25-20)14-9-5-4-6-10-14/h3-12H,1-2H3/b8-3-
InChIKeySINAZMBPTASXTL-BAQGIRSFSA-N
XLogP6.42
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.90
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 170204813
2-chloro-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 118539812
2-[4-(4-chlorophenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166916860
2-chloro-4,6-di(dibenzothiophen-1-yl)-1,3,5-triazine;2-chloro-4,6-di(dibenzothiophen-2-yl)-1,3,5-triazine;2-chloro-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 163650468
2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845129
2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine
CID 146660995
2,4-diphenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946773
2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 118688280
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2,4-diphenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155050162
2,4-diphenyl-6-[8-[3-[3-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199031
2-[8-(3,4-diphenylphenyl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 134198722

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-4-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-4-yl]-6-phenyl-1,3,5-triazine (CID 170379319) is 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-4-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-4-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-4-yl]-6-phenyl-1,3,5-triazine is C/C=C\c1c(C)sc2cccc(-c3nc(Cl)nc(-c4ccccc4)n3)c12.
What is the InChIKey of 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-4-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is SINAZMBPTASXTL-BAQGIRSFSA-N. The full InChI is InChI=1S/C21H16ClN3S/c1-3-8-15-13(2)26-17-12-7-11-16(18(15)17)20-23-19(24-21(22)25-20)14-9-5-4-6-10-14/h3-12H,1-2H3/b8-3-.
What are the key properties of 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-4-yl]-6-phenyl-1,3,5-triazine?
2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-4-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 377.90 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-4-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170379319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).