ethyl 2-[2,5-dimethyl-3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H27N5O3S2 — CID 1194315

IUPACethyl 2-[2,5-dimethyl-3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)sc2c1CCCC2
InChIInChI=1S/C26H27N5O3S2/c1-4-34-25(33)23-19-12-8-9-13-22(19)36-24(23)30-16(2)14-20(17(30)3)21(32)15-35-26-27-28-29-31(26)18-10-6-5-7-11-18/h5-7,10-11,14H,4,8-9,12-13,15H2,1-3H3
InChIKeyPNMMBHCHGZFZGV-UHFFFAOYSA-N
MW521.67 g/mol
LogP5.16
Rot. Bonds8

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

ethyl 2-[2,5-dimethyl-3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1194315) has the molecular formula C26H27N5O3S2 and a molecular weight of 521.67 g/mol. Its IUPAC name is ethyl 2-[2,5-dimethyl-3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2,5-dimethyl-3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1194315
Molecular FormulaC26H27N5O3S2
Molecular Weight521.67 g/mol
Exact Mass521.16
IUPAC Nameethyl 2-[2,5-dimethyl-3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)sc2c1CCCC2
InChIInChI=1S/C26H27N5O3S2/c1-4-34-25(33)23-19-12-8-9-13-22(19)36-24(23)30-16(2)14-20(17(30)3)21(32)15-35-26-27-28-29-31(26)18-10-6-5-7-11-18/h5-7,10-11,14H,4,8-9,12-13,15H2,1-3H3
InChIKeyPNMMBHCHGZFZGV-UHFFFAOYSA-N
XLogP5.16
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[2,5-dimethyl-3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;toluene
CID 22693817
ethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 134089893
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7762471
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2122586
ethyl 2-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16508648
ethyl 6-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2910478
ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3150992
ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 20971498
ethyl 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2874399
ethyl 2-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5344623
1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 16539654
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 2133018

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,5-dimethyl-3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2,5-dimethyl-3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1194315) is ethyl 2-[2,5-dimethyl-3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2,5-dimethyl-3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2,5-dimethyl-3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2,5-dimethyl-3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PNMMBHCHGZFZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S2/c1-4-34-25(33)23-19-12-8-9-13-22(19)36-24(23)30-16(2)14-20(17(30)3)21(32)15-35-26-27-28-29-31(26)18-10-6-5-7-11-18/h5-7,10-11,14H,4,8-9,12-13,15H2,1-3H3.
What are the key properties of ethyl 2-[2,5-dimethyl-3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2,5-dimethyl-3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 521.67 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,5-dimethyl-3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1194315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).