methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C21H23N3O3S2 — CID 4088395

IUPACmethyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C21H23N3O3S2/c1-20(2)10-11-14(19(26)27-5)17(29-15(11)21(3,4)24-20)23-16(25)18-22-12-8-6-7-9-13(12)28-18/h6-9,24H,10H2,1-5H3,(H,23,25)
InChIKeyYYZXKSSBIJRBOI-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.56
Rot. Bonds3

About methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4088395) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID4088395
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Namemethyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C21H23N3O3S2/c1-20(2)10-11-14(19(26)27-5)17(29-15(11)21(3,4)24-20)23-16(25)18-22-12-8-6-7-9-13(12)28-18/h6-9,24H,10H2,1-5H3,(H,23,25)
InChIKeyYYZXKSSBIJRBOI-UHFFFAOYSA-N
XLogP4.56
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
Ethyl 5-(1,3-benzothiazol-2-ylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate
CID 2384457
Ethyl 5-acetyl-2-{[(1,3-benzothiazol-2-ylthio)acetyl]amino}-4-methyl-3-thiophenecarboxylate
CID 2621002
methyl 6-acetyl-2-(1,3-benzothiazole-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5238376
Methyl 2-(2-acetamido-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazole-5-carboxylate
CID 124111780
Ethyl 2-(2-(benzo[d]thiazol-2-ylthio)acetamido)-4,5-dimethylthiophene-3-carboxylate
CID 1581961
Methyl 3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate
CID 49853346
diethyl 2-(benzo[d]thiazole-6-carboxamido)-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate
CID 5203136
Diethyl 5-{[(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1745957
Methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)acetamido]benzoate
CID 1386531
Ethyl 2-(5-(benzo[d]thiazol-2-yl)thiophene-2-carboxamido)benzoate
CID 2141417
Ethyl 4-(3-(3-(benzo[d]thiazol-2-yl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)ureido)benzoate
CID 2325222

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 4088395) is methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CC(C)(C)NC2(C)C.
What is the InChIKey of methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is YYZXKSSBIJRBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-20(2)10-11-14(19(26)27-5)17(29-15(11)21(3,4)24-20)23-16(25)18-22-12-8-6-7-9-13(12)28-18/h6-9,24H,10H2,1-5H3,(H,23,25).
What are the key properties of methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4088395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).