ethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C28H29N3O6S2 — CID 3645913

IUPACethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C28H29N3O6S2/c1-3-37-28(34)25-22-14-16-30(18(2)32)17-24(22)38-27(25)29-26(33)20-10-12-21(13-11-20)39(35,36)31-15-6-8-19-7-4-5-9-23(19)31/h4-5,7,9-13H,3,6,8,14-17H2,1-2H3,(H,29,33)
InChIKeyCRXGNIQZOWPSKQ-UHFFFAOYSA-N
MW567.69 g/mol
LogP4.22
Rot. Bonds6

About ethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 3645913) has the molecular formula C28H29N3O6S2 and a molecular weight of 567.69 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID3645913
Molecular FormulaC28H29N3O6S2
Molecular Weight567.69 g/mol
Exact Mass567.15
IUPAC Nameethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C28H29N3O6S2/c1-3-37-28(34)25-22-14-16-30(18(2)32)17-24(22)38-27(25)29-26(33)20-10-12-21(13-11-20)39(35,36)31-15-6-8-19-7-4-5-9-23(19)31/h4-5,7,9-13H,3,6,8,14-17H2,1-2H3,(H,29,33)
InChIKeyCRXGNIQZOWPSKQ-UHFFFAOYSA-N
XLogP4.22
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806112
ethyl N-[2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 4050604
ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5011142
2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3285958
ethyl 6-acetyl-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4110744
ethyl 6-acetyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4121600
diethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4049407
methyl N-[2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 3417809
N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 4121610
2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4146659
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 43951713

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 3645913) is ethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CCN(C(C)=O)C2.
What is the InChIKey of ethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is CRXGNIQZOWPSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6S2/c1-3-37-28(34)25-22-14-16-30(18(2)32)17-24(22)38-27(25)29-26(33)20-10-12-21(13-11-20)39(35,36)31-15-6-8-19-7-4-5-9-23(19)31/h4-5,7,9-13H,3,6,8,14-17H2,1-2H3,(H,29,33).
What are the key properties of ethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 567.69 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 3645913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).