3-chloro-2-methyl-1-benzothiophene;N-cyclohexyl-N-[[3-(3-methoxyphenyl)phenyl]methyl]formamide

C30H32ClNO2S — CID 142391944

IUPAC3-chloro-2-methyl-1-benzothiophene;N-cyclohexyl-N-[[3-(3-methoxyphenyl)phenyl]methyl]formamide
SMILESCOc1cccc(-c2cccc(CN(C=O)C3CCCCC3)c2)c1.Cc1sc2ccccc2c1Cl
InChIInChI=1S/C21H25NO2.C9H7ClS/c1-24-21-12-6-9-19(14-21)18-8-5-7-17(13-18)15-22(16-23)20-10-3-2-4-11-20;1-6-9(10)7-4-2-3-5-8(7)11-6/h5-9,12-14,16,20H,2-4,10-11,15H2,1H3;2-5H,1H3
InChIKeyORBWLXYWJKSWOA-UHFFFAOYSA-N
MW506.11 g/mol
LogP8.52
Rot. Bonds6

About 3-chloro-2-methyl-1-benzothiophene;N-cyclohexyl-N-[[3-(3-methoxyphenyl)phenyl]methyl]formamide

3-chloro-2-methyl-1-benzothiophene;N-cyclohexyl-N-[[3-(3-methoxyphenyl)phenyl]methyl]formamide (PubChem CID 142391944) has the molecular formula C30H32ClNO2S and a molecular weight of 506.11 g/mol. Its IUPAC name is 3-chloro-2-methyl-1-benzothiophene;N-cyclohexyl-N-[[3-(3-methoxyphenyl)phenyl]methyl]formamide.

Molecular Properties

Compound Name3-chloro-2-methyl-1-benzothiophene;N-cyclohexyl-N-[[3-(3-methoxyphenyl)phenyl]methyl]formamide
PubChem CID142391944
Molecular FormulaC30H32ClNO2S
Molecular Weight506.11 g/mol
Exact Mass505.18
IUPAC Name3-chloro-2-methyl-1-benzothiophene;N-cyclohexyl-N-[[3-(3-methoxyphenyl)phenyl]methyl]formamide
SMILESCOc1cccc(-c2cccc(CN(C=O)C3CCCCC3)c2)c1.Cc1sc2ccccc2c1Cl
InChIInChI=1S/C21H25NO2.C9H7ClS/c1-24-21-12-6-9-19(14-21)18-8-5-7-17(13-18)15-22(16-23)20-10-3-2-4-11-20;1-6-9(10)7-4-2-3-5-8(7)11-6/h5-9,12-14,16,20H,2-4,10-11,15H2,1H3;2-5H,1H3
InChIKeyORBWLXYWJKSWOA-UHFFFAOYSA-N
XLogP8.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.11
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine
CID 142391929
3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143670493
3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine
CID 142391870
N-(2-chloroethyl)-N-[(3-methoxyphenyl)methyl]cyclohexanamine
CID 63386912
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide
CID 71097289
(3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate
CID 71586470
3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 142391886
3-chloro-N-[(2S)-4-(3-methoxyphenyl)-2,5-dihydro-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 6972849
3-chloro-N-[(2R)-4-(3-methoxyphenyl)-2,5-dihydro-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 6972850
3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 44631885
N-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide
CID 89271857
3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73332791

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-1-benzothiophene;N-cyclohexyl-N-[[3-(3-methoxyphenyl)phenyl]methyl]formamide?
The IUPAC name of 3-chloro-2-methyl-1-benzothiophene;N-cyclohexyl-N-[[3-(3-methoxyphenyl)phenyl]methyl]formamide (CID 142391944) is 3-chloro-2-methyl-1-benzothiophene;N-cyclohexyl-N-[[3-(3-methoxyphenyl)phenyl]methyl]formamide.
What is the SMILES notation for 3-chloro-2-methyl-1-benzothiophene;N-cyclohexyl-N-[[3-(3-methoxyphenyl)phenyl]methyl]formamide?
The canonical SMILES for 3-chloro-2-methyl-1-benzothiophene;N-cyclohexyl-N-[[3-(3-methoxyphenyl)phenyl]methyl]formamide is COc1cccc(-c2cccc(CN(C=O)C3CCCCC3)c2)c1.Cc1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-2-methyl-1-benzothiophene;N-cyclohexyl-N-[[3-(3-methoxyphenyl)phenyl]methyl]formamide?
The InChIKey is ORBWLXYWJKSWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.C9H7ClS/c1-24-21-12-6-9-19(14-21)18-8-5-7-17(13-18)15-22(16-23)20-10-3-2-4-11-20;1-6-9(10)7-4-2-3-5-8(7)11-6/h5-9,12-14,16,20H,2-4,10-11,15H2,1H3;2-5H,1H3.
What are the key properties of 3-chloro-2-methyl-1-benzothiophene;N-cyclohexyl-N-[[3-(3-methoxyphenyl)phenyl]methyl]formamide?
3-chloro-2-methyl-1-benzothiophene;N-cyclohexyl-N-[[3-(3-methoxyphenyl)phenyl]methyl]formamide has a molecular weight of 506.11 g/mol, XLogP of 8.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-1-benzothiophene;N-cyclohexyl-N-[[3-(3-methoxyphenyl)phenyl]methyl]formamide is sourced from PubChem (CID 142391944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).