methyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H19N5O3S2 — CID 2239590

IUPACmethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C19H19N5O3S2/c1-27-18(26)16-13-9-5-6-10-14(13)29-17(16)20-15(25)11-28-19-21-22-23-24(19)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,20,25)
InChIKeyVYTOTKUTRTXRCX-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.12
Rot. Bonds6

About methyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2239590) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is methyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2239590
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Namemethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C19H19N5O3S2/c1-27-18(26)16-13-9-5-6-10-14(13)29-17(16)20-15(25)11-28-19-21-22-23-24(19)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,20,25)
InChIKeyVYTOTKUTRTXRCX-UHFFFAOYSA-N
XLogP3.12
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]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 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2239590) is methyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VYTOTKUTRTXRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c1-27-18(26)16-13-9-5-6-10-14(13)29-17(16)20-15(25)11-28-19-21-22-23-24(19)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,20,25).
What are the key properties of methyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 429.53 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2239590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).