2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide

C20H25N3O2S — CID 53203726

IUPAC2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
SMILESCCN(CC)C(=O)c1cc2c(s1)CCC(C(=O)NCc1ccccn1)C2
InChIInChI=1S/C20H25N3O2S/c1-3-23(4-2)20(25)18-12-15-11-14(8-9-17(15)26-18)19(24)22-13-16-7-5-6-10-21-16/h5-7,10,12,14H,3-4,8-9,11,13H2,1-2H3,(H,22,24)
InChIKeyJTSULWHCXAGPTL-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.05
Rot. Bonds6

About 2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide

2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide (PubChem CID 53203726) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
PubChem CID53203726
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
SMILESCCN(CC)C(=O)c1cc2c(s1)CCC(C(=O)NCc1ccccn1)C2
InChIInChI=1S/C20H25N3O2S/c1-3-23(4-2)20(25)18-12-15-11-14(8-9-17(15)26-18)19(24)22-13-16-7-5-6-10-21-16/h5-7,10,12,14H,3-4,8-9,11,13H2,1-2H3,(H,22,24)
InChIKeyJTSULWHCXAGPTL-UHFFFAOYSA-N
XLogP3.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide with MolForge

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Related Compounds

(5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95115215
(5S)-5-N-cyclohexyl-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 95108701
2-N,2-N-diethyl-5-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 71836383
5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 53188035
(5S)-5-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 95108703
(5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 95109013
2-pyridin-4-yl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138379319
2-morpholin-4-yl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138384777
N-(pyridin-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 56832240
(5S)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100660418
(5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108892
(5S)-5-N-(1-benzylpiperidin-4-yl)-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 95109021

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide?
The IUPAC name of 2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide (CID 53203726) is 2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide is CCN(CC)C(=O)c1cc2c(s1)CCC(C(=O)NCc1ccccn1)C2.
What is the InChIKey of 2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide?
The InChIKey is JTSULWHCXAGPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-3-23(4-2)20(25)18-12-15-11-14(8-9-17(15)26-18)19(24)22-13-16-7-5-6-10-21-16/h5-7,10,12,14H,3-4,8-9,11,13H2,1-2H3,(H,22,24).
What are the key properties of 2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide?
2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide has a molecular weight of 371.51 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide is sourced from PubChem (CID 53203726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).