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

C19H19N5O3S2 — CID 134089893

IUPACethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Sc2nnnn2-c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C19H19N5O3S2/c1-2-27-17(25)15-13-10-6-7-11-14(13)28-16(15)20-19(26)29-18-21-22-23-24(18)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,20,26)
InChIKeyXZCHHIDVPYETKV-UHFFFAOYSA-N
MW429.53 g/mol
LogP4.10
Rot. Bonds5

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

ethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 134089893) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is ethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID134089893
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Nameethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Sc2nnnn2-c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C19H19N5O3S2/c1-2-27-17(25)15-13-10-6-7-11-14(13)28-16(15)20-19(26)29-18-21-22-23-24(18)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,20,26)
InChIKeyXZCHHIDVPYETKV-UHFFFAOYSA-N
XLogP4.10
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 20971498
ethyl 6-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2910478
ethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23990134
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-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3150992
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4034339
ethyl 2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4819199
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
N-benzyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126416810
methyl 2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2069858
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 134089893) is ethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Sc2nnnn2-c2ccccc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XZCHHIDVPYETKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c1-2-27-17(25)15-13-10-6-7-11-14(13)28-16(15)20-19(26)29-18-21-22-23-24(18)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,20,26).
What are the key properties of ethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 429.53 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 134089893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).