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

C24H30N4O6S2 — CID 43993568

IUPACmethyl 3-carbamoyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(=O)OC)C3)cc1
InChIInChI=1S/C24H30N4O6S2/c1-3-16-6-4-5-12-28(16)36(32,33)17-9-7-15(8-10-17)22(30)26-23-20(21(25)29)18-11-13-27(24(31)34-2)14-19(18)35-23/h7-10,16H,3-6,11-14H2,1-2H3,(H2,25,29)(H,26,30)
InChIKeyQZXQIJCTIKRYOA-UHFFFAOYSA-N
MW534.66 g/mol
LogP3.18
Rot. Bonds6

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

methyl 3-carbamoyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993568) has the molecular formula C24H30N4O6S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is methyl 3-carbamoyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-carbamoyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID43993568
Molecular FormulaC24H30N4O6S2
Molecular Weight534.66 g/mol
Exact Mass534.16
IUPAC Namemethyl 3-carbamoyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(=O)OC)C3)cc1
InChIInChI=1S/C24H30N4O6S2/c1-3-16-6-4-5-12-28(16)36(32,33)17-9-7-15(8-10-17)22(30)26-23-20(21(25)29)18-11-13-27(24(31)34-2)14-19(18)35-23/h7-10,16H,3-6,11-14H2,1-2H3,(H2,25,29)(H,26,30)
InChIKeyQZXQIJCTIKRYOA-UHFFFAOYSA-N
XLogP3.18
TPSA139.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5107837
ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5219641
methyl 3-carbamoyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018098
6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4614006
ethyl 3-carbamoyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3513287
methyl 3-carbamoyl-2-[[4-(diethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018090
methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993560
ethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 3256145
2-[[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41140010
methyl 3-carbamoyl-2-[(4-ethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7588875
dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017921
methyl 3-carbamoyl-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993579

Frequently Asked Questions

What is the IUPAC name of methyl 3-carbamoyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of methyl 3-carbamoyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993568) is methyl 3-carbamoyl-2-[[4-(2-ethylpiperidin-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-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-carbamoyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(=O)OC)C3)cc1.
What is the InChIKey of methyl 3-carbamoyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is QZXQIJCTIKRYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S2/c1-3-16-6-4-5-12-28(16)36(32,33)17-9-7-15(8-10-17)22(30)26-23-20(21(25)29)18-11-13-27(24(31)34-2)14-19(18)35-23/h7-10,16H,3-6,11-14H2,1-2H3,(H2,25,29)(H,26,30).
What are the key properties of methyl 3-carbamoyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
methyl 3-carbamoyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 534.66 g/mol, XLogP of 3.18, 6 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-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).