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

C19H17N3O4S2 — CID 5238376

IUPACmethyl 6-acetyl-2-(1,3-benzothiazole-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C19H17N3O4S2/c1-10(23)22-8-7-11-14(9-22)28-17(15(11)19(25)26-2)21-16(24)18-20-12-5-3-4-6-13(12)27-18/h3-6H,7-9H2,1-2H3,(H,21,24)
InChIKeyVFPONPAEUBTKFX-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.30
Rot. Bonds3

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

methyl 6-acetyl-2-(1,3-benzothiazole-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 5238376) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is methyl 6-acetyl-2-(1,3-benzothiazole-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyl-2-(1,3-benzothiazole-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID5238376
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC Namemethyl 6-acetyl-2-(1,3-benzothiazole-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C19H17N3O4S2/c1-10(23)22-8-7-11-14(9-22)28-17(15(11)19(25)26-2)21-16(24)18-20-12-5-3-4-6-13(12)27-18/h3-6H,7-9H2,1-2H3,(H,21,24)
InChIKeyVFPONPAEUBTKFX-UHFFFAOYSA-N
XLogP3.30
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-2-(1,3-benzothiazole-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-acetyl-2-(1,3-benzothiazole-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 5238376) is methyl 6-acetyl-2-(1,3-benzothiazole-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-acetyl-2-(1,3-benzothiazole-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-acetyl-2-(1,3-benzothiazole-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(C(C)=O)C2.
What is the InChIKey of methyl 6-acetyl-2-(1,3-benzothiazole-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is VFPONPAEUBTKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-10(23)22-8-7-11-14(9-22)28-17(15(11)19(25)26-2)21-16(24)18-20-12-5-3-4-6-13(12)27-18/h3-6H,7-9H2,1-2H3,(H,21,24).
What are the key properties of methyl 6-acetyl-2-(1,3-benzothiazole-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-acetyl-2-(1,3-benzothiazole-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 415.50 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-2-(1,3-benzothiazole-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 5238376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).