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

C19H25N5O3S2 — CID 46639395

IUPACmethyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnnn2C2CCCCC2)sc2c1CCCC2
InChIInChI=1S/C19H25N5O3S2/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/h12H,2-11H2,1H3,(H,20,25)
InChIKeyKHWYVUQTBSSADE-UHFFFAOYSA-N
MW435.58 g/mol
LogP3.64
Rot. Bonds6

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

methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 46639395) has the molecular formula C19H25N5O3S2 and a molecular weight of 435.58 g/mol. Its IUPAC name is methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID46639395
Molecular FormulaC19H25N5O3S2
Molecular Weight435.58 g/mol
Exact Mass435.14
IUPAC Namemethyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnnn2C2CCCCC2)sc2c1CCCC2
InChIInChI=1S/C19H25N5O3S2/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/h12H,2-11H2,1H3,(H,20,25)
InChIKeyKHWYVUQTBSSADE-UHFFFAOYSA-N
XLogP3.64
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 2-[[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 36795238
methyl 2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2069858
methyl 2-[[2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 17267521
methyl 2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42103837
methyl 2-[[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19726893
methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19727768
methyl 2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19730147
methyl 2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17298627
ethyl 2-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17265045
methyl 2-[[2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19717189
ethyl 2-[[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 55442364
methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1132585

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 46639395) is methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnnn2C2CCCCC2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KHWYVUQTBSSADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S2/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/h12H,2-11H2,1H3,(H,20,25).
What are the key properties of methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 435.58 g/mol, XLogP of 3.64, 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-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46639395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).