2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

C16H17N5O4S — CID 645812

IUPAC2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)NCc2ccco2)cc1OC
InChIInChI=1S/C16H17N5O4S/c1-23-13-6-5-11(8-14(13)24-2)21-16(18-19-20-21)26-10-15(22)17-9-12-4-3-7-25-12/h3-8H,9-10H2,1-2H3,(H,17,22)
InChIKeyPERYZQMLMOWKTO-UHFFFAOYSA-N
MW375.41 g/mol
LogP1.68
Rot. Bonds8

About 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 645812) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID645812
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)NCc2ccco2)cc1OC
InChIInChI=1S/C16H17N5O4S/c1-23-13-6-5-11(8-14(13)24-2)21-16(18-19-20-21)26-10-15(22)17-9-12-4-3-7-25-12/h3-8H,9-10H2,1-2H3,(H,17,22)
InChIKeyPERYZQMLMOWKTO-UHFFFAOYSA-N
XLogP1.68
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 645812) is 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is COc1ccc(-n2nnnc2SCC(=O)NCc2ccco2)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is PERYZQMLMOWKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-23-13-6-5-11(8-14(13)24-2)21-16(18-19-20-21)26-10-15(22)17-9-12-4-3-7-25-12/h3-8H,9-10H2,1-2H3,(H,17,22).
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 375.41 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 645812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).