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

C19H17F2N5O2S2 — CID 50785784

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-(2,5-difluorophenyl)acetamide
SMILESCCCCn1c(=O)c2sccc2n2c(SCC(=O)Nc3cc(F)ccc3F)nnc12
InChIInChI=1S/C19H17F2N5O2S2/c1-2-3-7-25-17(28)16-14(6-8-29-16)26-18(25)23-24-19(26)30-10-15(27)22-13-9-11(20)4-5-12(13)21/h4-6,8-9H,2-3,7,10H2,1H3,(H,22,27)
InChIKeyVCOGKWLVSYCAAL-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.91
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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)acetamide (PubChem CID 50785784) has the molecular formula C19H17F2N5O2S2 and a molecular weight of 449.51 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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)acetamide
PubChem CID50785784
Molecular FormulaC19H17F2N5O2S2
Molecular Weight449.51 g/mol
Exact Mass449.08
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-(2,5-difluorophenyl)acetamide
SMILESCCCCn1c(=O)c2sccc2n2c(SCC(=O)Nc3cc(F)ccc3F)nnc12
InChIInChI=1S/C19H17F2N5O2S2/c1-2-3-7-25-17(28)16-14(6-8-29-16)26-18(25)23-24-19(26)30-10-15(27)22-13-9-11(20)4-5-12(13)21/h4-6,8-9H,2-3,7,10H2,1H3,(H,22,27)
InChIKeyVCOGKWLVSYCAAL-UHFFFAOYSA-N
XLogP3.91
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.91
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-(2,5-difluorophenyl)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-chlorophenyl)acetamide
CID 50785865
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 16517005
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-(2,6-dimethylphenyl)-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50785030
N-(5-fluoro-2-methylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2492984
N-(2,4-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493425
8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50743139
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
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
N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50784950
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 41335382

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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)acetamide (CID 50785784) 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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)acetamide is CCCCn1c(=O)c2sccc2n2c(SCC(=O)Nc3cc(F)ccc3F)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-(2,5-difluorophenyl)acetamide?
The InChIKey is VCOGKWLVSYCAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O2S2/c1-2-3-7-25-17(28)16-14(6-8-29-16)26-18(25)23-24-19(26)30-10-15(27)22-13-9-11(20)4-5-12(13)21/h4-6,8-9H,2-3,7,10H2,1H3,(H,22,27).
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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)acetamide has a molecular weight of 449.51 g/mol, XLogP of 3.91, 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-(2,5-difluorophenyl)acetamide is sourced from PubChem (CID 50785784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).