but-3-ynyl 2-(2-aminopropanoylamino)-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C22H22ClN3O4S — CID 14994964

IUPACbut-3-ynyl 2-(2-aminopropanoylamino)-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESC#CCCOC(=O)N1CCc2c(sc(NC(=O)C(C)N)c2C(=O)c2ccccc2Cl)C1
InChIInChI=1S/C22H22ClN3O4S/c1-3-4-11-30-22(29)26-10-9-15-17(12-26)31-21(25-20(28)13(2)24)18(15)19(27)14-7-5-6-8-16(14)23/h1,5-8,13H,4,9-12,24H2,2H3,(H,25,28)
InChIKeyKFHIDXOHCYURPY-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.44
Rot. Bonds6

About but-3-ynyl 2-(2-aminopropanoylamino)-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

but-3-ynyl 2-(2-aminopropanoylamino)-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 14994964) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is but-3-ynyl 2-(2-aminopropanoylamino)-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namebut-3-ynyl 2-(2-aminopropanoylamino)-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID14994964
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Namebut-3-ynyl 2-(2-aminopropanoylamino)-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESC#CCCOC(=O)N1CCc2c(sc(NC(=O)C(C)N)c2C(=O)c2ccccc2Cl)C1
InChIInChI=1S/C22H22ClN3O4S/c1-3-4-11-30-22(29)26-10-9-15-17(12-26)31-21(25-20(28)13(2)24)18(15)19(27)14-7-5-6-8-16(14)23/h1,5-8,13H,4,9-12,24H2,2H3,(H,25,28)
InChIKeyKFHIDXOHCYURPY-UHFFFAOYSA-N
XLogP3.44
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze but-3-ynyl 2-(2-aminopropanoylamino)-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-acetyl-2-[(2-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4667439
ethyl 3-carbamoyl-2-[(2-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3320130
2-amino-N-[3-(2-chlorophenyl)-6-(cyclopropanecarbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide
CID 18995693
diethyl 2-[(2,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4646422
methyl 6-acetyl-2-[[2-(2-chlorophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950289
diethyl 2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4144845
6-O-ethyl 3-O-methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993297
diethyl 2-[(4-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5115016
6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 71300036
2-[(2-chlorobenzoyl)amino]-6-N-(2-chlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxamide
CID 155522047
diethyl 2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993325
3-O-ethyl 6-O-methyl 2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018037

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 2-(2-aminopropanoylamino)-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of but-3-ynyl 2-(2-aminopropanoylamino)-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 14994964) is but-3-ynyl 2-(2-aminopropanoylamino)-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for but-3-ynyl 2-(2-aminopropanoylamino)-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for but-3-ynyl 2-(2-aminopropanoylamino)-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is C#CCCOC(=O)N1CCc2c(sc(NC(=O)C(C)N)c2C(=O)c2ccccc2Cl)C1.
What is the InChIKey of but-3-ynyl 2-(2-aminopropanoylamino)-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is KFHIDXOHCYURPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-3-4-11-30-22(29)26-10-9-15-17(12-26)31-21(25-20(28)13(2)24)18(15)19(27)14-7-5-6-8-16(14)23/h1,5-8,13H,4,9-12,24H2,2H3,(H,25,28).
What are the key properties of but-3-ynyl 2-(2-aminopropanoylamino)-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
but-3-ynyl 2-(2-aminopropanoylamino)-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 459.96 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 2-(2-aminopropanoylamino)-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 14994964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).