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

C23H27N5O3S2 — CID 3281351

IUPACmethyl 6-tert-butyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C23H27N5O3S2/c1-23(2,3)14-10-11-16-17(12-14)33-20(19(16)21(30)31-4)24-18(29)13-32-22-25-26-27-28(22)15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,24,29)
InChIKeyAEGKZAHNRXGIKY-UHFFFAOYSA-N
MW485.64 g/mol
LogP4.39
Rot. Bonds6

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

methyl 6-tert-butyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3281351) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is methyl 6-tert-butyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-tert-butyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3281351
Molecular FormulaC23H27N5O3S2
Molecular Weight485.64 g/mol
Exact Mass485.16
IUPAC Namemethyl 6-tert-butyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C23H27N5O3S2/c1-23(2,3)14-10-11-16-17(12-14)33-20(19(16)21(30)31-4)24-18(29)13-32-22-25-26-27-28(22)15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,24,29)
InChIKeyAEGKZAHNRXGIKY-UHFFFAOYSA-N
XLogP4.39
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 6-tert-butyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-tert-butyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3281351) is methyl 6-tert-butyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-tert-butyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-tert-butyl-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)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 6-tert-butyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AEGKZAHNRXGIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-23(2,3)14-10-11-16-17(12-14)33-20(19(16)21(30)31-4)24-18(29)13-32-22-25-26-27-28(22)15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,24,29).
What are the key properties of methyl 6-tert-butyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-tert-butyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 485.64 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-tert-butyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3281351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).