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

C26H33N3O7S2 — CID 23969349

IUPACmethyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)OC)CCN(CC)C4)cc2)C1
InChIInChI=1S/C26H33N3O7S2/c1-4-28-14-12-20-21(16-28)37-24(22(20)26(32)35-3)27-23(30)17-8-10-19(11-9-17)38(33,34)29-13-6-7-18(15-29)25(31)36-5-2/h8-11,18H,4-7,12-16H2,1-3H3,(H,27,30)
InChIKeyNUXWIIADNGPKCQ-UHFFFAOYSA-N
MW563.70 g/mol
LogP3.13
Rot. Bonds8

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

methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 23969349) has the molecular formula C26H33N3O7S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID23969349
Molecular FormulaC26H33N3O7S2
Molecular Weight563.70 g/mol
Exact Mass563.18
IUPAC Namemethyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)OC)CCN(CC)C4)cc2)C1
InChIInChI=1S/C26H33N3O7S2/c1-4-28-14-12-20-21(16-28)37-24(22(20)26(32)35-3)27-23(30)17-8-10-19(11-9-17)38(33,34)29-13-6-7-18(15-29)25(31)36-5-2/h8-11,18H,4-7,12-16H2,1-3H3,(H,27,30)
InChIKeyNUXWIIADNGPKCQ-UHFFFAOYSA-N
XLogP3.13
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 23875547
ethyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 23764831
ethyl 1-[4-[[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 43951413
ethyl 1-[4-[[6-ethyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 23851976
ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 43951370
hydron;methyl 6-ethyl-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;chloride
CID 3244458
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4183391
6-O-ethyl 3-O-methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16861698
methyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3277881
methyl 6-benzyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973425
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5177823
ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989697

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 23969349) is methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)OC)CCN(CC)C4)cc2)C1.
What is the InChIKey of methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is NUXWIIADNGPKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7S2/c1-4-28-14-12-20-21(16-28)37-24(22(20)26(32)35-3)27-23(30)17-8-10-19(11-9-17)38(33,34)29-13-6-7-18(15-29)25(31)36-5-2/h8-11,18H,4-7,12-16H2,1-3H3,(H,27,30).
What are the key properties of methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 563.70 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 23969349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).