methyl 4-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]butanoate

C18H22N2O3S2 — CID 9129396

IUPACmethyl 4-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCc2sccc2[C@@H]1c1cccs1
InChIInChI=1S/C18H22N2O3S2/c1-23-17(22)5-2-8-19-16(21)12-20-9-6-14-13(7-11-25-14)18(20)15-4-3-10-24-15/h3-4,7,10-11,18H,2,5-6,8-9,12H2,1H3,(H,19,21)/t18-/m1/s1
InChIKeyHVYSUONKPFZYAA-GOSISDBHSA-N
MW378.52 g/mol
LogP2.83
Rot. Bonds7

About methyl 4-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]butanoate

methyl 4-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]butanoate (PubChem CID 9129396) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is methyl 4-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]butanoate
PubChem CID9129396
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Namemethyl 4-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCc2sccc2[C@@H]1c1cccs1
InChIInChI=1S/C18H22N2O3S2/c1-23-17(22)5-2-8-19-16(21)12-20-9-6-14-13(7-11-25-14)18(20)15-4-3-10-24-15/h3-4,7,10-11,18H,2,5-6,8-9,12H2,1H3,(H,19,21)/t18-/m1/s1
InChIKeyHVYSUONKPFZYAA-GOSISDBHSA-N
XLogP2.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]butanoate with MolForge

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Related Compounds

N-(3-phenylmethoxypropyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
CID 24568266
2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9129325
N-(butylcarbamoyl)-2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9129482
N-(2-methoxyethylcarbamoyl)-2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 27101666
N-(2-methoxyethylcarbamoyl)-2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 27101669
N-(cyclohexylmethyl)-2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9128652
N-(methylcarbamoyl)-2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9129159
N-carbamoyl-2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 26671732
N-(2-methoxyphenyl)-2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9128861
methyl 3-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]thiophene-2-carboxylate
CID 51708147
N-phenyl-2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9128634
N-[(3-fluoro-4-methylphenyl)methyl]-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
CID 24568267

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]butanoate (CID 9129396) is methyl 4-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN1CCc2sccc2[C@@H]1c1cccs1.
What is the InChIKey of methyl 4-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]butanoate?
The InChIKey is HVYSUONKPFZYAA-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-23-17(22)5-2-8-19-16(21)12-20-9-6-14-13(7-11-25-14)18(20)15-4-3-10-24-15/h3-4,7,10-11,18H,2,5-6,8-9,12H2,1H3,(H,19,21)/t18-/m1/s1.
What are the key properties of methyl 4-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]butanoate?
methyl 4-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]butanoate has a molecular weight of 378.52 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]butanoate is sourced from PubChem (CID 9129396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).