2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide

C15H13N5O3S2 — CID 1263308

IUPAC2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nnnn1-c1ccc2c(c1)OCO2)NCc1cccs1
InChIInChI=1S/C15H13N5O3S2/c21-14(16-7-11-2-1-5-24-11)8-25-15-17-18-19-20(15)10-3-4-12-13(6-10)23-9-22-12/h1-6H,7-9H2,(H,16,21)
InChIKeyMKXQOEZLDLHNJQ-UHFFFAOYSA-N
MW375.44 g/mol
LogP1.86
Rot. Bonds6

About 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide

2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 1263308) has the molecular formula C15H13N5O3S2 and a molecular weight of 375.44 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID1263308
Molecular FormulaC15H13N5O3S2
Molecular Weight375.44 g/mol
Exact Mass375.05
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nnnn1-c1ccc2c(c1)OCO2)NCc1cccs1
InChIInChI=1S/C15H13N5O3S2/c21-14(16-7-11-2-1-5-24-11)8-25-15-17-18-19-20(15)10-3-4-12-13(6-10)23-9-22-12/h1-6H,7-9H2,(H,16,21)
InChIKeyMKXQOEZLDLHNJQ-UHFFFAOYSA-N
XLogP1.86
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (CID 1263308) is 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is O=C(CSc1nnnn1-c1ccc2c(c1)OCO2)NCc1cccs1.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is MKXQOEZLDLHNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3S2/c21-14(16-7-11-2-1-5-24-11)8-25-15-17-18-19-20(15)10-3-4-12-13(6-10)23-9-22-12/h1-6H,7-9H2,(H,16,21).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 375.44 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 1263308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).