(1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

C18H18N4O4S — CID 18202526

IUPAC(1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
SMILESCCCn1nnnc1COC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C18H18N4O4S/c1-2-7-22-17(19-20-21-22)11-26-18(23)16-6-5-15(27-16)12-3-4-13-14(10-12)25-9-8-24-13/h3-6,10H,2,7-9,11H2,1H3
InChIKeyPQCYKYGZQAMXBC-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.94
Rot. Bonds6

About (1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

(1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate (PubChem CID 18202526) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
PubChem CID18202526
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name(1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
SMILESCCCn1nnnc1COC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C18H18N4O4S/c1-2-7-22-17(19-20-21-22)11-26-18(23)16-6-5-15(27-16)12-3-4-13-14(10-12)25-9-8-24-13/h3-6,10H,2,7-9,11H2,1H3
InChIKeyPQCYKYGZQAMXBC-UHFFFAOYSA-N
XLogP2.94
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18147513
(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 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55399460
(1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18156040
(2-oxo-2-piperidin-1-ylethyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18085272
(1-propyltetrazol-5-yl)methyl furan-3-carboxylate
CID 55463280
(1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate
CID 9231186
(1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55401563
(1-propyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 35306474
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide
CID 35812191
(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 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate (CID 18202526) is (1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate is CCCn1nnnc1COC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The InChIKey is PQCYKYGZQAMXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-2-7-22-17(19-20-21-22)11-26-18(23)16-6-5-15(27-16)12-3-4-13-14(10-12)25-9-8-24-13/h3-6,10H,2,7-9,11H2,1H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
(1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate is sourced from PubChem (CID 18202526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).