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

C19H19N3O4S — CID 112811785

IUPACethyl 2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnc3onc(C)c3c2)sc2c1CCCC2
InChIInChI=1S/C19H19N3O4S/c1-3-25-19(24)15-12-6-4-5-7-14(12)27-18(15)21-16(23)11-8-13-10(2)22-26-17(13)20-9-11/h8-9H,3-7H2,1-2H3,(H,21,23)
InChIKeyMNAGEDTVQBUOAE-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.90
Rot. Bonds4

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

ethyl 2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 112811785) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is ethyl 2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID112811785
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Nameethyl 2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnc3onc(C)c3c2)sc2c1CCCC2
InChIInChI=1S/C19H19N3O4S/c1-3-25-19(24)15-12-6-4-5-7-14(12)27-18(15)21-16(23)11-8-13-10(2)22-26-17(13)20-9-11/h8-9H,3-7H2,1-2H3,(H,21,23)
InChIKeyMNAGEDTVQBUOAE-UHFFFAOYSA-N
XLogP3.90
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

ethyl 2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 16879831
ethyl 2-[[3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-2,4,6-trimethylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4307959
ethyl 2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5307410
ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1115914
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579207
ethyl 2-(1,3-thiazole-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84561013
ethyl 2-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19474224
ethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84560234
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19440605
ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 112811785) is ethyl 2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cnc3onc(C)c3c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MNAGEDTVQBUOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-25-19(24)15-12-6-4-5-7-14(12)27-18(15)21-16(23)11-8-13-10(2)22-26-17(13)20-9-11/h8-9H,3-7H2,1-2H3,(H,21,23).
What are the key properties of ethyl 2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 112811785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).