ethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

C17H19N3O5S — CID 16879907

IUPACethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2cc(C)no2)sc2c1CCCC2
InChIInChI=1S/C17H19N3O5S/c1-3-24-17(23)19-15(22)13-10-6-4-5-7-12(10)26-16(13)18-14(21)11-8-9(2)20-25-11/h8H,3-7H2,1-2H3,(H,18,21)(H,19,22,23)
InChIKeyPMQVDZGWKJNIQN-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.06
Rot. Bonds4

About ethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

ethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 16879907) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is ethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
PubChem CID16879907
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Nameethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2cc(C)no2)sc2c1CCCC2
InChIInChI=1S/C17H19N3O5S/c1-3-24-17(23)19-15(22)13-10-6-4-5-7-12(10)26-16(13)18-14(21)11-8-9(2)20-25-11/h8H,3-7H2,1-2H3,(H,18,21)(H,19,22,23)
InChIKeyPMQVDZGWKJNIQN-UHFFFAOYSA-N
XLogP3.06
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate with MolForge

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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 N-[2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521529
ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521670
ethyl N-[2-[(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 7521947
ethyl N-[2-(propanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521540
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 16879806
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737633
ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 44917872
ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521652
ethyl N-[2-[[2-(4-methylsulfanylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 41126482
ethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 7521928
ethyl N-[2-[[4-(dimethylamino)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521555

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 16879907) is ethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)c2cc(C)no2)sc2c1CCCC2.
What is the InChIKey of ethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The InChIKey is PMQVDZGWKJNIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-3-24-17(23)19-15(22)13-10-6-4-5-7-12(10)26-16(13)18-14(21)11-8-9(2)20-25-11/h8H,3-7H2,1-2H3,(H,18,21)(H,19,22,23).
What are the key properties of ethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
ethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 377.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 16879907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).