ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H27N3O3S2 — CID 23970096

IUPACethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2sc3nc(C)c(C)c(C)c3c2N)sc2c1CCC(C)C2
InChIInChI=1S/C23H27N3O3S2/c1-6-29-23(28)17-14-8-7-10(2)9-15(14)30-22(17)26-20(27)19-18(24)16-12(4)11(3)13(5)25-21(16)31-19/h10H,6-9,24H2,1-5H3,(H,26,27)
InChIKeyXVPDFUSLHMQAIE-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.42
Rot. Bonds4

About ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23970096) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23970096
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Nameethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2sc3nc(C)c(C)c(C)c3c2N)sc2c1CCC(C)C2
InChIInChI=1S/C23H27N3O3S2/c1-6-29-23(28)17-14-8-7-10(2)9-15(14)30-22(17)26-20(27)19-18(24)16-12(4)11(3)13(5)25-21(16)31-19/h10H,6-9,24H2,1-5H3,(H,26,27)
InChIKeyXVPDFUSLHMQAIE-UHFFFAOYSA-N
XLogP5.42
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl (6R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9123342
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 728119
ethyl 2-(cyclopentanecarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232836
ethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23970088
ethyl (6R)-6-methyl-2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2163947
ethyl 2-[(2,6-dichlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3336549
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2787372
ethyl 6-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4591239
ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8729490

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23970096) is ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2sc3nc(C)c(C)c(C)c3c2N)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XVPDFUSLHMQAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-6-29-23(28)17-14-8-7-10(2)9-15(14)30-22(17)26-20(27)19-18(24)16-12(4)11(3)13(5)25-21(16)31-19/h10H,6-9,24H2,1-5H3,(H,26,27).
What are the key properties of ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 457.62 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23970096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).