4-methoxy-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

C21H26N2O2S — CID 171977630

IUPAC4-methoxy-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2CN2CCCC2)CCCC3)cc1
InChIInChI=1S/C21H26N2O2S/c1-25-16-10-8-15(9-11-16)20(24)22-21-18(14-23-12-4-5-13-23)17-6-2-3-7-19(17)26-21/h8-11H,2-7,12-14H2,1H3,(H,22,24)
InChIKeyPCVIRZBXVLGDMI-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.48
Rot. Bonds5

About 4-methoxy-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

4-methoxy-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 171977630) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 4-methoxy-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
PubChem CID171977630
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name4-methoxy-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2CN2CCCC2)CCCC3)cc1
InChIInChI=1S/C21H26N2O2S/c1-25-16-10-8-15(9-11-16)20(24)22-21-18(14-23-12-4-5-13-23)17-6-2-3-7-19(17)26-21/h8-11H,2-7,12-14H2,1H3,(H,22,24)
InChIKeyPCVIRZBXVLGDMI-UHFFFAOYSA-N
XLogP4.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(piperidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 745968
2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 760014
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2251568
ethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate
CID 46740263
N-[4,5-dimethyl-3-(piperidin-1-ylmethyl)thiophen-2-yl]benzamide
CID 5158950
4-methoxy-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30182781
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 832523
N-[1-(4-methoxyphenyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 53281706
2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 18575794

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 171977630) is 4-methoxy-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is COc1ccc(C(=O)Nc2sc3c(c2CN2CCCC2)CCCC3)cc1.
What is the InChIKey of 4-methoxy-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The InChIKey is PCVIRZBXVLGDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-25-16-10-8-15(9-11-16)20(24)22-21-18(14-23-12-4-5-13-23)17-6-2-3-7-19(17)26-21/h8-11H,2-7,12-14H2,1H3,(H,22,24).
What are the key properties of 4-methoxy-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
4-methoxy-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 370.52 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 171977630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).