methyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C21H23N3O3S2 — CID 43993828

IUPACmethyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(sc(NC(=O)C(C)(C)C)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C21H23N3O3S2/c1-21(2,3)19(25)23-18-16(17-22-13-7-5-6-8-14(13)28-17)12-9-10-24(20(26)27-4)11-15(12)29-18/h5-8H,9-11H2,1-4H3,(H,23,25)
InChIKeyQNRQIZVZHSLHGB-UHFFFAOYSA-N
MW429.57 g/mol
LogP5.13
Rot. Bonds2

About methyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993828) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID43993828
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Namemethyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(sc(NC(=O)C(C)(C)C)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C21H23N3O3S2/c1-21(2,3)19(25)23-18-16(17-22-13-7-5-6-8-14(13)28-17)12-9-10-24(20(26)27-4)11-15(12)29-18/h5-8H,9-11H2,1-4H3,(H,23,25)
InChIKeyQNRQIZVZHSLHGB-UHFFFAOYSA-N
XLogP5.13
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993820
methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993829
methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-iodobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993846
methyl 3-(1,3-benzothiazol-2-yl)-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993904
methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993769
methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993781
methyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993880
ethyl 3-(1,3-benzothiazol-2-yl)-2-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4055198
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993839
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993852
ethyl 2-[(2-acetylsulfanylacetyl)amino]-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 16949188
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993812

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of methyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993828) is methyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(=O)C(C)(C)C)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of methyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is QNRQIZVZHSLHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-21(2,3)19(25)23-18-16(17-22-13-7-5-6-8-14(13)28-17)12-9-10-24(20(26)27-4)11-15(12)29-18/h5-8H,9-11H2,1-4H3,(H,23,25).
What are the key properties of methyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
methyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).