methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C23H28N4O6S2 — CID 43993560

IUPACmethyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)c2C(N)=O)C1
InChIInChI=1S/C23H28N4O6S2/c1-14-4-3-10-27(12-14)35(31,32)16-7-5-15(6-8-16)21(29)25-22-19(20(24)28)17-9-11-26(23(30)33-2)13-18(17)34-22/h5-8,14H,3-4,9-13H2,1-2H3,(H2,24,28)(H,25,29)
InChIKeyCSNSVGGQDDDAMY-UHFFFAOYSA-N
MW520.63 g/mol
LogP2.64
Rot. Bonds5

About methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993560) has the molecular formula C23H28N4O6S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID43993560
Molecular FormulaC23H28N4O6S2
Molecular Weight520.63 g/mol
Exact Mass520.15
IUPAC Namemethyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)c2C(N)=O)C1
InChIInChI=1S/C23H28N4O6S2/c1-14-4-3-10-27(12-14)35(31,32)16-7-5-15(6-8-16)21(29)25-22-19(20(24)28)17-9-11-26(23(30)33-2)13-18(17)34-22/h5-8,14H,3-4,9-13H2,1-2H3,(H2,24,28)(H,25,29)
InChIKeyCSNSVGGQDDDAMY-UHFFFAOYSA-N
XLogP2.64
TPSA139.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-acetyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3495362
methyl 3-carbamoyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018098
ethyl 3-carbamoyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3513287
2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 5010635
methyl 3-carbamoyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993568
dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017921
methyl N-[2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 5113342
methyl 3-carbamoyl-2-[[4-(diethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018090
ethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 16861697
methyl 3-carbamoyl-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993579
ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4079092
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(carbamoylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5171357

Frequently Asked Questions

What is the IUPAC name of methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993560) is methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)c2C(N)=O)C1.
What is the InChIKey of methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is CSNSVGGQDDDAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6S2/c1-14-4-3-10-27(12-14)35(31,32)16-7-5-15(6-8-16)21(29)25-22-19(20(24)28)17-9-11-26(23(30)33-2)13-18(17)34-22/h5-8,14H,3-4,9-13H2,1-2H3,(H2,24,28)(H,25,29).
What are the key properties of methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).