methyl 6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H19NO3S2 — CID 2849946

IUPACmethyl 6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCC(C)C2
InChIInChI=1S/C17H19NO3S2/c1-10-5-6-12-13(8-10)23-16(15(12)17(20)21-2)18-14(19)9-11-4-3-7-22-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyFOZWQDASVSXMSS-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.90
Rot. Bonds4

About methyl 6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2849946) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is methyl 6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2849946
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Namemethyl 6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCC(C)C2
InChIInChI=1S/C17H19NO3S2/c1-10-5-6-12-13(8-10)23-16(15(12)17(20)21-2)18-14(19)9-11-4-3-7-22-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyFOZWQDASVSXMSS-UHFFFAOYSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2849946) is methyl 6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FOZWQDASVSXMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-10-5-6-12-13(8-10)23-16(15(12)17(20)21-2)18-14(19)9-11-4-3-7-22-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of methyl 6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2849946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).