3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide

C17H20N2OS — CID 114480273

IUPAC3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide
SMILESCc1cc(C(N)=O)ccc1CNC1CCCc2sccc21
InChIInChI=1S/C17H20N2OS/c1-11-9-12(17(18)20)5-6-13(11)10-19-15-3-2-4-16-14(15)7-8-21-16/h5-9,15,19H,2-4,10H2,1H3,(H2,18,20)
InChIKeyOLYSLPVQGOFZHK-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.32
Rot. Bonds4

About 3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide

3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide (PubChem CID 114480273) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide
PubChem CID114480273
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide
SMILESCc1cc(C(N)=O)ccc1CNC1CCCc2sccc21
InChIInChI=1S/C17H20N2OS/c1-11-9-12(17(18)20)5-6-13(11)10-19-15-3-2-4-16-14(15)7-8-21-16/h5-9,15,19H,2-4,10H2,1H3,(H2,18,20)
InChIKeyOLYSLPVQGOFZHK-UHFFFAOYSA-N
XLogP3.32
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106816796
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea
CID 83109887
4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol
CID 62842347
N-[(3,5-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840612
methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
CID 62840360
4-[[(3-hydroxycyclobutyl)amino]methyl]-3-methylbenzamide
CID 114480489
4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide
CID 114480478
3-methyl-4-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzamide
CID 114480476
N-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 119165124
4-[(2-cyclopropylpropan-2-ylamino)methyl]-3-methylbenzamide
CID 114110930
1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone
CID 114468225
3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 81472327

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide?
The IUPAC name of 3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide (CID 114480273) is 3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide.
What is the SMILES notation for 3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide?
The canonical SMILES for 3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide is Cc1cc(C(N)=O)ccc1CNC1CCCc2sccc21.
What is the InChIKey of 3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide?
The InChIKey is OLYSLPVQGOFZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-11-9-12(17(18)20)5-6-13(11)10-19-15-3-2-4-16-14(15)7-8-21-16/h5-9,15,19H,2-4,10H2,1H3,(H2,18,20).
What are the key properties of 3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide?
3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide has a molecular weight of 300.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide is sourced from PubChem (CID 114480273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).