(1-phenyltetrazol-5-yl)methyl 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate

C19H20N4O2S — CID 18199222

IUPAC(1-phenyltetrazol-5-yl)methyl 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
SMILESO=C(OCc1nnnn1-c1ccccc1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C19H20N4O2S/c24-19(17-12-14-8-4-1-2-7-11-16(14)26-17)25-13-18-20-21-22-23(18)15-9-5-3-6-10-15/h3,5-6,9-10,12H,1-2,4,7-8,11,13H2
InChIKeyRRALCKCAGXWCKQ-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.74
Rot. Bonds4

About (1-phenyltetrazol-5-yl)methyl 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate

(1-phenyltetrazol-5-yl)methyl 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate (PubChem CID 18199222) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
PubChem CID18199222
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name(1-phenyltetrazol-5-yl)methyl 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
SMILESO=C(OCc1nnnn1-c1ccccc1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C19H20N4O2S/c24-19(17-12-14-8-4-1-2-7-11-16(14)26-17)25-13-18-20-21-22-23(18)15-9-5-3-6-10-15/h3,5-6,9-10,12H,1-2,4,7-8,11,13H2
InChIKeyRRALCKCAGXWCKQ-UHFFFAOYSA-N
XLogP3.74
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate (CID 18199222) is (1-phenyltetrazol-5-yl)methyl 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate is O=C(OCc1nnnn1-c1ccccc1)c1cc2c(s1)CCCCCC2.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate?
The InChIKey is RRALCKCAGXWCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-19(17-12-14-8-4-1-2-7-11-16(14)26-17)25-13-18-20-21-22-23(18)15-9-5-3-6-10-15/h3,5-6,9-10,12H,1-2,4,7-8,11,13H2.
What are the key properties of (1-phenyltetrazol-5-yl)methyl 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate?
(1-phenyltetrazol-5-yl)methyl 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate is sourced from PubChem (CID 18199222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).