(3R)-3-methyl-N-[2-(1-phenylethenyl)-1-benzothiophen-3-yl]pentan-2-imine

C22H23NS — CID 145198857

IUPAC(3R)-3-methyl-N-[2-(1-phenylethenyl)-1-benzothiophen-3-yl]pentan-2-imine
SMILESC=C(c1ccccc1)c1sc2ccccc2c1/N=C(\C)[C@H](C)CC
InChIInChI=1S/C22H23NS/c1-5-15(2)17(4)23-21-19-13-9-10-14-20(19)24-22(21)16(3)18-11-7-6-8-12-18/h6-15H,3,5H2,1-2,4H3/b23-17+/t15-/m1/s1
InChIKeyZUSAZMBUDCBICB-UBJVEFMGSA-N
MW333.50 g/mol
LogP7.10
Rot. Bonds5

About (3R)-3-methyl-N-[2-(1-phenylethenyl)-1-benzothiophen-3-yl]pentan-2-imine

(3R)-3-methyl-N-[2-(1-phenylethenyl)-1-benzothiophen-3-yl]pentan-2-imine (PubChem CID 145198857) has the molecular formula C22H23NS and a molecular weight of 333.50 g/mol. Its IUPAC name is (3R)-3-methyl-N-[2-(1-phenylethenyl)-1-benzothiophen-3-yl]pentan-2-imine.

Molecular Properties

Compound Name(3R)-3-methyl-N-[2-(1-phenylethenyl)-1-benzothiophen-3-yl]pentan-2-imine
PubChem CID145198857
Molecular FormulaC22H23NS
Molecular Weight333.50 g/mol
Exact Mass333.16
IUPAC Name(3R)-3-methyl-N-[2-(1-phenylethenyl)-1-benzothiophen-3-yl]pentan-2-imine
SMILESC=C(c1ccccc1)c1sc2ccccc2c1/N=C(\C)[C@H](C)CC
InChIInChI=1S/C22H23NS/c1-5-15(2)17(4)23-21-19-13-9-10-14-20(19)24-22(21)16(3)18-11-7-6-8-12-18/h6-15H,3,5H2,1-2,4H3/b23-17+/t15-/m1/s1
InChIKeyZUSAZMBUDCBICB-UBJVEFMGSA-N
XLogP7.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.50
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene
CID 174313018
1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine
CID 169265423
3-fluoro-2-prop-1-en-2-yl-1-benzothiophene
CID 143520317
1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine
CID 163951980
2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 60830090
1-[(3R)-3-methylpent-1-en-2-yl]-3,5-diphenylbenzene
CID 153374332
2-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol
CID 3582254
3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
CID 82364868
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 104552490
ethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate
CID 44542446
mercury(1+);1-phenylethenylbenzene;chloride
CID 171374959
[3-(methylideneamino)-1-benzothiophen-2-yl]-phenylmethanimine;2-[9-(3-methylphenyl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 142519368

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-N-[2-(1-phenylethenyl)-1-benzothiophen-3-yl]pentan-2-imine?
The IUPAC name of (3R)-3-methyl-N-[2-(1-phenylethenyl)-1-benzothiophen-3-yl]pentan-2-imine (CID 145198857) is (3R)-3-methyl-N-[2-(1-phenylethenyl)-1-benzothiophen-3-yl]pentan-2-imine.
What is the SMILES notation for (3R)-3-methyl-N-[2-(1-phenylethenyl)-1-benzothiophen-3-yl]pentan-2-imine?
The canonical SMILES for (3R)-3-methyl-N-[2-(1-phenylethenyl)-1-benzothiophen-3-yl]pentan-2-imine is C=C(c1ccccc1)c1sc2ccccc2c1/N=C(\C)[C@H](C)CC.
What is the InChIKey of (3R)-3-methyl-N-[2-(1-phenylethenyl)-1-benzothiophen-3-yl]pentan-2-imine?
The InChIKey is ZUSAZMBUDCBICB-UBJVEFMGSA-N. The full InChI is InChI=1S/C22H23NS/c1-5-15(2)17(4)23-21-19-13-9-10-14-20(19)24-22(21)16(3)18-11-7-6-8-12-18/h6-15H,3,5H2,1-2,4H3/b23-17+/t15-/m1/s1.
What are the key properties of (3R)-3-methyl-N-[2-(1-phenylethenyl)-1-benzothiophen-3-yl]pentan-2-imine?
(3R)-3-methyl-N-[2-(1-phenylethenyl)-1-benzothiophen-3-yl]pentan-2-imine has a molecular weight of 333.50 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-N-[2-(1-phenylethenyl)-1-benzothiophen-3-yl]pentan-2-imine is sourced from PubChem (CID 145198857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).