ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C26H27N3O3S3 — CID 4191867

IUPACethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C26H27N3O3S3/c1-6-32-24(31)19-14-13-25(2,3)29-26(4,5)20(14)35-23(19)28-21(30)17-11-12-18(33-17)22-27-15-9-7-8-10-16(15)34-22/h7-12,29H,6,13H2,1-5H3,(H,28,30)
InChIKeyLQNYZHLSEQDAMO-UHFFFAOYSA-N
MW525.72 g/mol
LogP6.67
Rot. Bonds5

About ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4191867) has the molecular formula C26H27N3O3S3 and a molecular weight of 525.72 g/mol. Its IUPAC name is ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID4191867
Molecular FormulaC26H27N3O3S3
Molecular Weight525.72 g/mol
Exact Mass525.12
IUPAC Nameethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C26H27N3O3S3/c1-6-32-24(31)19-14-13-25(2,3)29-26(4,5)20(14)35-23(19)28-21(30)17-11-12-18(33-17)22-27-15-9-7-8-10-16(15)34-22/h7-12,29H,6,13H2,1-5H3,(H,28,30)
InChIKeyLQNYZHLSEQDAMO-UHFFFAOYSA-N
XLogP6.67
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3430582
ethyl 2-[(2-methoxycarbonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952506
ethyl 2-[(2-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 41028465
ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5098094
ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4560381
ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 3369210
ethyl 2-[(2,4-dimethylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4617667
ethyl 5,5,7,7-tetramethyl-2-[[2-(2-methylphenoxy)acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952488
ethyl 2-[(3,4-diethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952470
ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4072242
ethyl 5,5,7,7-tetramethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 68908471
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989718

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 4191867) is ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)sc2c1CC(C)(C)NC2(C)C.
What is the InChIKey of ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is LQNYZHLSEQDAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S3/c1-6-32-24(31)19-14-13-25(2,3)29-26(4,5)20(14)35-23(19)28-21(30)17-11-12-18(33-17)22-27-15-9-7-8-10-16(15)34-22/h7-12,29H,6,13H2,1-5H3,(H,28,30).
What are the key properties of ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 525.72 g/mol, XLogP of 6.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4191867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).