(5R)-N-[(2-ethoxy-3-pyridinyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C18H22N2O2S — CID 30832499

IUPAC(5R)-N-[(2-ethoxy-3-pyridinyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCOc1ncccc1CNC(=O)c1cc2c(s1)CC[C@@H](C)C2
InChIInChI=1S/C18H22N2O2S/c1-3-22-18-13(5-4-8-19-18)11-20-17(21)16-10-14-9-12(2)6-7-15(14)23-16/h4-5,8,10,12H,3,6-7,9,11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyMKHAEUPNBVTPBZ-GFCCVEGCSA-N
MW330.45 g/mol
LogP3.60
Rot. Bonds5

About (5R)-N-[(2-ethoxy-3-pyridinyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5R)-N-[(2-ethoxy-3-pyridinyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 30832499) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (5R)-N-[(2-ethoxy-3-pyridinyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(2-ethoxy-3-pyridinyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID30832499
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(5R)-N-[(2-ethoxy-3-pyridinyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCOc1ncccc1CNC(=O)c1cc2c(s1)CC[C@@H](C)C2
InChIInChI=1S/C18H22N2O2S/c1-3-22-18-13(5-4-8-19-18)11-20-17(21)16-10-14-9-12(2)6-7-15(14)23-16/h4-5,8,10,12H,3,6-7,9,11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyMKHAEUPNBVTPBZ-GFCCVEGCSA-N
XLogP3.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R)-N-[(2-ethoxy-3-pyridinyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

5-methyl-N-(2-quinolin-8-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42935346
(5S)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 51941154
(5R)-5-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9481439
(5R)-N-(2-ethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7935040
(5R)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7750888
(5S)-N-(furan-2-ylmethyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9034359
5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 55510282
(5R)-5-methyl-N-quinolin-8-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 40813465
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 46587135
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
N-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106123904

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(2-ethoxy-3-pyridinyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-N-[(2-ethoxy-3-pyridinyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 30832499) is (5R)-N-[(2-ethoxy-3-pyridinyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-N-[(2-ethoxy-3-pyridinyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-N-[(2-ethoxy-3-pyridinyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCOc1ncccc1CNC(=O)c1cc2c(s1)CC[C@@H](C)C2.
What is the InChIKey of (5R)-N-[(2-ethoxy-3-pyridinyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is MKHAEUPNBVTPBZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-3-22-18-13(5-4-8-19-18)11-20-17(21)16-10-14-9-12(2)6-7-15(14)23-16/h4-5,8,10,12H,3,6-7,9,11H2,1-2H3,(H,20,21)/t12-/m1/s1.
What are the key properties of (5R)-N-[(2-ethoxy-3-pyridinyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-N-[(2-ethoxy-3-pyridinyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(2-ethoxy-3-pyridinyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 30832499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).