ethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C22H27N3O4S2 — CID 18894616

IUPACethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(N)c2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C22H27N3O4S2/c1-4-17(30-15-8-6-7-14(23)11-15)20(27)24-21-19(22(28)29-5-2)16-9-10-25(13(3)26)12-18(16)31-21/h6-8,11,17H,4-5,9-10,12,23H2,1-3H3,(H,24,27)
InChIKeyRYARPCDEGCCPLW-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.92
Rot. Bonds7

About ethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18894616) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID18894616
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Nameethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(N)c2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C22H27N3O4S2/c1-4-17(30-15-8-6-7-14(23)11-15)20(27)24-21-19(22(28)29-5-2)16-9-10-25(13(3)26)12-18(16)31-21/h6-8,11,17H,4-5,9-10,12,23H2,1-3H3,(H,24,27)
InChIKeyRYARPCDEGCCPLW-UHFFFAOYSA-N
XLogP3.92
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-acetyl-2-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18894649
ethyl 6-acetyl-2-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18911042
ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18908930
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(3-aminophenyl)sulfanylbutanamide
CID 18894614
ethyl 6-acetyl-2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18910910
methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18894605
ethyl 6-acetyl-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 7565206
6-O-tert-butyl 3-O-ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19317955
ethyl 6-acetyl-2-[[2-(4-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 23100963
ethyl 6-acetyl-2-[(3,5-dimethylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950200
ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18908864
ethyl 6-acetyl-2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 19054610

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18894616) is ethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(N)c2)sc2c1CCN(C(C)=O)C2.
What is the InChIKey of ethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is RYARPCDEGCCPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-4-17(30-15-8-6-7-14(23)11-15)20(27)24-21-19(22(28)29-5-2)16-9-10-25(13(3)26)12-18(16)31-21/h6-8,11,17H,4-5,9-10,12,23H2,1-3H3,(H,24,27).
What are the key properties of ethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18894616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).