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

C24H31N3O5S2 — CID 3707043

IUPACmethyl 6-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)c2C(=O)OC)C1
InChIInChI=1S/C24H31N3O5S2/c1-4-26-13-11-19-20(15-26)33-23(21(19)24(29)32-3)25-22(28)17-7-9-18(10-8-17)34(30,31)27-12-5-6-16(2)14-27/h7-10,16H,4-6,11-15H2,1-3H3,(H,25,28)
InChIKeyZFXHRVDPJVCZMI-UHFFFAOYSA-N
MW505.66 g/mol
LogP3.59
Rot. Bonds6

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

methyl 6-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 3707043) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is methyl 6-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID3707043
Molecular FormulaC24H31N3O5S2
Molecular Weight505.66 g/mol
Exact Mass505.17
IUPAC Namemethyl 6-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)c2C(=O)OC)C1
InChIInChI=1S/C24H31N3O5S2/c1-4-26-13-11-19-20(15-26)33-23(21(19)24(29)32-3)25-22(28)17-7-9-18(10-8-17)34(30,31)27-12-5-6-16(2)14-27/h7-10,16H,4-6,11-15H2,1-3H3,(H,25,28)
InChIKeyZFXHRVDPJVCZMI-UHFFFAOYSA-N
XLogP3.59
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

diethyl 2-[(phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 1047282
6-Ethyl-2-(4-((4-ethylpiperazin-1-yl)sulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 16896338
Ethyl 4-[4-({3-carbamoyl-6-ethyl-4H,5H,6H,7H-thieno[2,3-C]pyridin-2-YL}carbamoyl)benzenesulfonyl]piperazine-1-carboxylate
CID 3285956
Ethyl 5-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 2354964
Ethyl 3-methyl-5-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
CID 2420082
Ethyl 6-methyl-2-{[4-(morpholin-4-ylsulfonyl)benzoyl]amino}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 3244654
Ethyl 6-isopropyl-2-(4-((3-methylpiperidin-1-yl)sulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 3273047
Ethyl 6-isopropyl-2-(4-((4-methylpiperidin-1-yl)sulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 3273049
Ethyl 6-isopropyl-2-(4-(morpholinosulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 3284121
6-ethyl-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3285954
6-Isopropyl-2-(4-((2-methylpiperidin-1-yl)sulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 3361723
Methyl 6-methyl-2-(4-(piperidin-1-ylsulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 3583749

Frequently Asked Questions

What is the IUPAC name of methyl 6-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 3707043) is methyl 6-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)c2C(=O)OC)C1.
What is the InChIKey of methyl 6-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is ZFXHRVDPJVCZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-4-26-13-11-19-20(15-26)33-23(21(19)24(29)32-3)25-22(28)17-7-9-18(10-8-17)34(30,31)27-12-5-6-16(2)14-27/h7-10,16H,4-6,11-15H2,1-3H3,(H,25,28).
What are the key properties of methyl 6-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 3707043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).