pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate

C24H23N3O3S2 — CID 165101329

IUPACpentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate
SMILESCCCC(C)OC(=O)c1csc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12
InChIInChI=1S/C24H23N3O3S2/c1-3-4-13(2)30-23(29)18-12-31-22-17(18)9-16(11-25-22)15-7-8-19-20(10-15)32-24(26-19)27-21(28)14-5-6-14/h7-14H,3-6H2,1-2H3,(H,26,27,28)
InChIKeyIDAIHXGBCDEWQF-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.27
Rot. Bonds7

About pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate

pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate (PubChem CID 165101329) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namepentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate
PubChem CID165101329
Molecular FormulaC24H23N3O3S2
Molecular Weight465.60 g/mol
Exact Mass465.12
IUPAC Namepentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate
SMILESCCCC(C)OC(=O)c1csc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12
InChIInChI=1S/C24H23N3O3S2/c1-3-4-13(2)30-23(29)18-12-31-22-17(18)9-16(11-25-22)15-7-8-19-20(10-15)32-24(26-19)27-21(28)14-5-6-14/h7-14H,3-6H2,1-2H3,(H,26,27,28)
InChIKeyIDAIHXGBCDEWQF-UHFFFAOYSA-N
XLogP6.27
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate
CID 166636378
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46596910
4-butyl-N-(6-ethyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 108745483
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 53269216
N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide
CID 170078449
oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 154645830
cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-ethyl-3-pyridinyl]carbamate
CID 134203956
(1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 142508034
N-[6-(6-ethyl-5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 118721835
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640508

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate?
The IUPAC name of pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate (CID 165101329) is pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate is CCCC(C)OC(=O)c1csc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12.
What is the InChIKey of pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate?
The InChIKey is IDAIHXGBCDEWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-3-4-13(2)30-23(29)18-12-31-22-17(18)9-16(11-25-22)15-7-8-19-20(10-15)32-24(26-19)27-21(28)14-5-6-14/h7-14H,3-6H2,1-2H3,(H,26,27,28).
What are the key properties of pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate?
pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate has a molecular weight of 465.60 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 165101329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).