ethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H19N3O4S2 — CID 4568036

IUPACethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C20H19N3O4S2/c1-3-27-20(26)17-13-6-7-23(11(2)24)9-16(13)29-19(17)22-18(25)12-4-5-14-15(8-12)28-10-21-14/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,22,25)
InChIKeyJZACIHSIQZZYLO-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.69
Rot. Bonds4

About ethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4568036) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID4568036
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Nameethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C20H19N3O4S2/c1-3-27-20(26)17-13-6-7-23(11(2)24)9-16(13)29-19(17)22-18(25)12-4-5-14-15(8-12)28-10-21-14/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,22,25)
InChIKeyJZACIHSIQZZYLO-UHFFFAOYSA-N
XLogP3.69
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

diethyl 2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5203136
ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4099786
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1,3-benzothiazole-6-carboxamide
CID 4646423
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-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 7565206
ethyl 6-acetyl-2-(1,3-benzodioxole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 40959584
diethyl 2-[(3,4-diethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993334
diethyl 2-[(4-ethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4609280
methyl 2-(1,3-benzothiazole-6-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4231959
3-O-ethyl 6-O-methyl 2-[(3-bromobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018000
ethyl 6-acetyl-2-(1,2-oxazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41149554
ethyl 6-acetyl-2-[(2-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4667439

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 4568036) is ethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc2c1CCN(C(C)=O)C2.
What is the InChIKey of ethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is JZACIHSIQZZYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-3-27-20(26)17-13-6-7-23(11(2)24)9-16(13)29-19(17)22-18(25)12-4-5-14-15(8-12)28-10-21-14/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,22,25).
What are the key properties of ethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4568036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).