methyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C21H25N3O6S3 — CID 16830540

IUPACmethyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C21H25N3O6S3/c1-13(25)23-8-7-15-16(12-23)32-20(18(15)21(27)30-2)22-19(26)14-5-9-24(10-6-14)33(28,29)17-4-3-11-31-17/h3-4,11,14H,5-10,12H2,1-2H3,(H,22,26)
InChIKeyLSHCVZCMWKTSFZ-UHFFFAOYSA-N
MW511.65 g/mol
LogP2.54
Rot. Bonds5

About methyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 16830540) has the molecular formula C21H25N3O6S3 and a molecular weight of 511.65 g/mol. Its IUPAC name is methyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID16830540
Molecular FormulaC21H25N3O6S3
Molecular Weight511.65 g/mol
Exact Mass511.09
IUPAC Namemethyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C21H25N3O6S3/c1-13(25)23-8-7-15-16(12-23)32-20(18(15)21(27)30-2)22-19(26)14-5-9-24(10-6-14)33(28,29)17-4-3-11-31-17/h3-4,11,14H,5-10,12H2,1-2H3,(H,22,26)
InChIKeyLSHCVZCMWKTSFZ-UHFFFAOYSA-N
XLogP2.54
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 16830541
methyl 6-acetyl-2-(cyclobutanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950308
methyl 6-acetyl-2-(cyclopentanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950235
methyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 16831280
methyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16830745
methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 41100044
methyl 6-acetyl-2-[[2-(2-chlorophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950289
methyl 6-acetyl-2-[3-(benzenesulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41235125
methyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 7545973
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16800096
methyl 6-acetyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3419733
methyl 6-acetyl-2-[(2-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18573706

Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 16830540) is methyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCN(C(C)=O)C2.
What is the InChIKey of methyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is LSHCVZCMWKTSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S3/c1-13(25)23-8-7-15-16(12-23)32-20(18(15)21(27)30-2)22-19(26)14-5-9-24(10-6-14)33(28,29)17-4-3-11-31-17/h3-4,11,14H,5-10,12H2,1-2H3,(H,22,26).
What are the key properties of methyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 511.65 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 16830540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).