2-[(8-ethyl-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-[(4-methoxyphenyl)methyl]acetamide

C19H19N5O3S2 — CID 18525646

IUPAC2-[(8-ethyl-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-[(4-methoxyphenyl)methyl]acetamide
SMILESCCn1c(=O)c2sccc2n2c(SCC(=O)NCc3ccc(OC)cc3)nnc12
InChIInChI=1S/C19H19N5O3S2/c1-3-23-17(26)16-14(8-9-28-16)24-18(23)21-22-19(24)29-11-15(25)20-10-12-4-6-13(27-2)7-5-12/h4-9H,3,10-11H2,1-2H3,(H,20,25)
InChIKeyWEBSSRUCSQAHEU-UHFFFAOYSA-N
MW429.53 g/mol
LogP2.54
Rot. Bonds7

About 2-[(8-ethyl-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-[(4-methoxyphenyl)methyl]acetamide

2-[(8-ethyl-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-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 18525646) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-[(8-ethyl-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-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(8-ethyl-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-[(4-methoxyphenyl)methyl]acetamide
PubChem CID18525646
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Name2-[(8-ethyl-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-[(4-methoxyphenyl)methyl]acetamide
SMILESCCn1c(=O)c2sccc2n2c(SCC(=O)NCc3ccc(OC)cc3)nnc12
InChIInChI=1S/C19H19N5O3S2/c1-3-23-17(26)16-14(8-9-28-16)24-18(23)21-22-19(24)29-11-15(25)20-10-12-4-6-13(27-2)7-5-12/h4-9H,3,10-11H2,1-2H3,(H,20,25)
InChIKeyWEBSSRUCSQAHEU-UHFFFAOYSA-N
XLogP2.54
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(8-ethyl-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-[(4-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide
CID 20904640
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
N-[(4-chlorophenyl)methyl]-2-[[8-(2-methylpropyl)-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 50785864
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2586519
N-(4-methoxyphenyl)-2-[[8-(3-methylbutyl)-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 50785757
N-benzyl-2-[[8-(furan-2-ylmethyl)-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 50785036
N-[(4-methoxyphenyl)methyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904562
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 71905303
2-[(8-benzyl-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-methylbutyl)acetamide
CID 50785109
N-(4-ethoxyphenyl)-2-[[8-(3-methylbutyl)-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 50785685
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-[[8-(2-methylpropyl)-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-[(2R)-4-phenylbutan-2-yl]acetamide
CID 93072018

Frequently Asked Questions

What is the IUPAC name of 2-[(8-ethyl-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-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(8-ethyl-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-[(4-methoxyphenyl)methyl]acetamide (CID 18525646) is 2-[(8-ethyl-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-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(8-ethyl-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-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(8-ethyl-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-[(4-methoxyphenyl)methyl]acetamide is CCn1c(=O)c2sccc2n2c(SCC(=O)NCc3ccc(OC)cc3)nnc12.
What is the InChIKey of 2-[(8-ethyl-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-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is WEBSSRUCSQAHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c1-3-23-17(26)16-14(8-9-28-16)24-18(23)21-22-19(24)29-11-15(25)20-10-12-4-6-13(27-2)7-5-12/h4-9H,3,10-11H2,1-2H3,(H,20,25).
What are the key properties of 2-[(8-ethyl-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-[(4-methoxyphenyl)methyl]acetamide?
2-[(8-ethyl-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-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 429.53 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-ethyl-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-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 18525646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).