2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide

C19H18ClN5O2S2 — CID 50785865

IUPAC2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCCCCn1c(=O)c2sccc2n2c(SCC(=O)Nc3ccccc3Cl)nnc12
InChIInChI=1S/C19H18ClN5O2S2/c1-2-3-9-24-17(27)16-14(8-10-28-16)25-18(24)22-23-19(25)29-11-15(26)21-13-7-5-4-6-12(13)20/h4-8,10H,2-3,9,11H2,1H3,(H,21,26)
InChIKeyOURZNOFPKWFUAR-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.29
Rot. Bonds7

About 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide

2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide (PubChem CID 50785865) has the molecular formula C19H18ClN5O2S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
PubChem CID50785865
Molecular FormulaC19H18ClN5O2S2
Molecular Weight447.97 g/mol
Exact Mass447.06
IUPAC Name2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCCCCn1c(=O)c2sccc2n2c(SCC(=O)Nc3ccccc3Cl)nnc12
InChIInChI=1S/C19H18ClN5O2S2/c1-2-3-9-24-17(27)16-14(8-10-28-16)25-18(24)22-23-19(25)29-11-15(26)21-13-7-5-4-6-12(13)20/h4-8,10H,2-3,9,11H2,1H3,(H,21,26)
InChIKeyOURZNOFPKWFUAR-UHFFFAOYSA-N
XLogP4.29
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide with MolForge

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Related Compounds

2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 50785725
2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 50785784
N-(2-ethylphenyl)-2-[[7-oxo-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50785167
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(2-chlorophenyl)acetamide
CID 46923168
8-butyl-12-methylsulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770743
N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide
CID 50785602
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 16516994
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 16570370
N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432709
N-(2-chloro-4-methylphenyl)-2-[[7-oxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 93072073
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16516989
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 16517005

Frequently Asked Questions

What is the IUPAC name of 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide (CID 50785865) is 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide is CCCCn1c(=O)c2sccc2n2c(SCC(=O)Nc3ccccc3Cl)nnc12.
What is the InChIKey of 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide?
The InChIKey is OURZNOFPKWFUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S2/c1-2-3-9-24-17(27)16-14(8-10-28-16)25-18(24)22-23-19(25)29-11-15(26)21-13-7-5-4-6-12(13)20/h4-8,10H,2-3,9,11H2,1H3,(H,21,26).
What are the key properties of 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide?
2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide has a molecular weight of 447.97 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 50785865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).