ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H20FN5O3S2 — CID 3150992

IUPACethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2F)sc2c1CCCC2
InChIInChI=1S/C20H20FN5O3S2/c1-2-29-19(28)17-12-7-3-6-10-15(12)31-18(17)22-16(27)11-30-20-23-24-25-26(20)14-9-5-4-8-13(14)21/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,22,27)
InChIKeyDWVXLYHCBXGZIN-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.65
Rot. Bonds7

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

ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3150992) has the molecular formula C20H20FN5O3S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3150992
Molecular FormulaC20H20FN5O3S2
Molecular Weight461.54 g/mol
Exact Mass461.10
IUPAC Nameethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2F)sc2c1CCCC2
InChIInChI=1S/C20H20FN5O3S2/c1-2-29-19(28)17-12-7-3-6-10-15(12)31-18(17)22-16(27)11-30-20-23-24-25-26(20)14-9-5-4-8-13(14)21/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,22,27)
InChIKeyDWVXLYHCBXGZIN-UHFFFAOYSA-N
XLogP3.65
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16508648
ethyl 2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2608646
methyl 2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2069858
2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16509656
ethyl 2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19729598
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-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19728080
ethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 134089893
ethyl 2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19727988
ethyl 2-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 994790
ethyl 2-[[2-[[5-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5160972
ethyl 2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19725474

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3150992) is ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2F)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DWVXLYHCBXGZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3S2/c1-2-29-19(28)17-12-7-3-6-10-15(12)31-18(17)22-16(27)11-30-20-23-24-25-26(20)14-9-5-4-8-13(14)21/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,22,27).
What are the key properties of ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3150992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).