2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide

C20H15Cl2N5O2S2 — CID 10184981

IUPAC2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide
SMILESO=C(Nc1nn[nH]n1)C(Sc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1ccsc1
InChIInChI=1S/C20H15Cl2N5O2S2/c21-16-2-1-3-17(22)15(16)10-29-13-4-6-14(7-5-13)31-18(12-8-9-30-11-12)19(28)23-20-24-26-27-25-20/h1-9,11,18H,10H2,(H2,23,24,25,26,27,28)
InChIKeyJBEIPOJCQHGELA-UHFFFAOYSA-N
MW492.41 g/mol
LogP5.62
Rot. Bonds8

About 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide

2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide (PubChem CID 10184981) has the molecular formula C20H15Cl2N5O2S2 and a molecular weight of 492.41 g/mol. Its IUPAC name is 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide.

Molecular Properties

Compound Name2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide
PubChem CID10184981
Molecular FormulaC20H15Cl2N5O2S2
Molecular Weight492.41 g/mol
Exact Mass491.00
IUPAC Name2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide
SMILESO=C(Nc1nn[nH]n1)C(Sc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1ccsc1
InChIInChI=1S/C20H15Cl2N5O2S2/c21-16-2-1-3-17(22)15(16)10-29-13-4-6-14(7-5-13)31-18(12-8-9-30-11-12)19(28)23-20-24-26-27-25-20/h1-9,11,18H,10H2,(H2,23,24,25,26,27,28)
InChIKeyJBEIPOJCQHGELA-UHFFFAOYSA-N
XLogP5.62
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide?
The IUPAC name of 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide (CID 10184981) is 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide.
What is the SMILES notation for 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide?
The canonical SMILES for 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide is O=C(Nc1nn[nH]n1)C(Sc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1ccsc1.
What is the InChIKey of 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide?
The InChIKey is JBEIPOJCQHGELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O2S2/c21-16-2-1-3-17(22)15(16)10-29-13-4-6-14(7-5-13)31-18(12-8-9-30-11-12)19(28)23-20-24-26-27-25-20/h1-9,11,18H,10H2,(H2,23,24,25,26,27,28).
What are the key properties of 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide?
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide has a molecular weight of 492.41 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-N-(2H-tetrazol-5-yl)-2-thiophen-3-ylacetamide is sourced from PubChem (CID 10184981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).