(1-propyltetrazol-5-yl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C14H18N4O2S — CID 55399460

IUPAC(1-propyltetrazol-5-yl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCCn1nnnc1COC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H18N4O2S/c1-2-7-18-13(15-16-17-18)9-20-14(19)12-8-10-5-3-4-6-11(10)21-12/h8H,2-7,9H2,1H3
InChIKeyCCVWRZFIPGHYPD-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.38
Rot. Bonds5

About (1-propyltetrazol-5-yl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

(1-propyltetrazol-5-yl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 55399460) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID55399460
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name(1-propyltetrazol-5-yl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCCn1nnnc1COC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H18N4O2S/c1-2-7-18-13(15-16-17-18)9-20-14(19)12-8-10-5-3-4-6-11(10)21-12/h8H,2-7,9H2,1H3
InChIKeyCCVWRZFIPGHYPD-UHFFFAOYSA-N
XLogP2.38
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1-propyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 55401994
(1-propyltetrazol-5-yl)methyl 4-ethyl-5-propylthiophene-2-carboxylate
CID 55400115
(1-propyltetrazol-5-yl)methyl 3-(methoxymethyl)benzoate
CID 55402390
(1-propyltetrazol-5-yl)methyl 3-(dimethylamino)benzoate
CID 55397232
(1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate
CID 55399432
(1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18202526
(1-propyltetrazol-5-yl)methyl 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8841617
2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 78790264
(6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55535082
(1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate
CID 9231186
(4-methoxycarbonylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623818
(1-propyltetrazol-5-yl)methyl 5-fluoro-2-methylbenzoate
CID 55472995

Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 55399460) is (1-propyltetrazol-5-yl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCCn1nnnc1COC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is CCVWRZFIPGHYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-2-7-18-13(15-16-17-18)9-20-14(19)12-8-10-5-3-4-6-11(10)21-12/h8H,2-7,9H2,1H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
(1-propyltetrazol-5-yl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 306.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55399460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).