2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide

C17H16ClN5OS2 — CID 8860506

IUPAC2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(Cc1cccs1)C(=O)CSc1nnnn1-c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN5OS2/c1-2-8-22(11-15-7-4-9-25-15)16(24)12-26-17-19-20-21-23(17)14-6-3-5-13(18)10-14/h2-7,9-10H,1,8,11-12H2
InChIKeyJEGOGFXASJXDGK-UHFFFAOYSA-N
MW405.94 g/mol
LogP3.68
Rot. Bonds8

About 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide

2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 8860506) has the molecular formula C17H16ClN5OS2 and a molecular weight of 405.94 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID8860506
Molecular FormulaC17H16ClN5OS2
Molecular Weight405.94 g/mol
Exact Mass405.05
IUPAC Name2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(Cc1cccs1)C(=O)CSc1nnnn1-c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN5OS2/c1-2-8-22(11-15-7-4-9-25-15)16(24)12-26-17-19-20-21-23(17)14-6-3-5-13(18)10-14/h2-7,9-10H,1,8,11-12H2
InChIKeyJEGOGFXASJXDGK-UHFFFAOYSA-N
XLogP3.68
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.94
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 8682824
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 78761371
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 8522209
N-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 16539694
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
CID 8916937
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 8860215
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132797
2-(2-aminophenyl)sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 43248896
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 18193542
2-[(5-amino-2-pyridinyl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 43300968
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 40568616
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanol
CID 17437726

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide (CID 8860506) is 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide is C=CCN(Cc1cccs1)C(=O)CSc1nnnn1-c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is JEGOGFXASJXDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5OS2/c1-2-8-22(11-15-7-4-9-25-15)16(24)12-26-17-19-20-21-23(17)14-6-3-5-13(18)10-14/h2-7,9-10H,1,8,11-12H2.
What are the key properties of 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 405.94 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 8860506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).