methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate

C22H28N2O5S2 — CID 46441919

IUPACmethyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1
InChIInChI=1S/C22H28N2O5S2/c1-29-21(25)9-4-2-3-5-12-23-22(26)17-7-6-8-19(15-17)31(27,28)24-13-10-20-18(16-24)11-14-30-20/h6-8,11,14-15H,2-5,9-10,12-13,16H2,1H3,(H,23,26)
InChIKeyACGDURANOANMKD-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.35
Rot. Bonds10

About methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate

methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate (PubChem CID 46441919) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate
PubChem CID46441919
Molecular FormulaC22H28N2O5S2
Molecular Weight464.61 g/mol
Exact Mass464.14
IUPAC Namemethyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1
InChIInChI=1S/C22H28N2O5S2/c1-29-21(25)9-4-2-3-5-12-23-22(26)17-7-6-8-19(15-17)31(27,28)24-13-10-20-18(16-24)11-14-30-20/h6-8,11,14-15H,2-5,9-10,12-13,16H2,1H3,(H,23,26)
InChIKeyACGDURANOANMKD-UHFFFAOYSA-N
XLogP3.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate with MolForge

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Related Compounds

N-(3-aminopropyl)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzamide;hydrochloride
CID 119408776
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55977376
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(3-phenylmethoxypropyl)benzamide
CID 38012277
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide
CID 32935559
3-[[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]methyl]-N-methylbenzamide
CID 32919519
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
CID 33160615
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120832035
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(thiophen-3-ylmethyl)benzamide
CID 55688312
methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate
CID 36625080
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide
CID 46578076
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878
N-(3-chloro-4-methoxyphenyl)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzamide
CID 46577722

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate (CID 46441919) is methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate is COC(=O)CCCCCCNC(=O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1.
What is the InChIKey of methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate?
The InChIKey is ACGDURANOANMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-29-21(25)9-4-2-3-5-12-23-22(26)17-7-6-8-19(15-17)31(27,28)24-13-10-20-18(16-24)11-14-30-20/h6-8,11,14-15H,2-5,9-10,12-13,16H2,1H3,(H,23,26).
What are the key properties of methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate?
methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate has a molecular weight of 464.61 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate is sourced from PubChem (CID 46441919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).