2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

C16H15N5OS3 — CID 3193220

IUPAC2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1sc2ncn3c(SCC(=O)NCc4cccs4)nnc3c2c1C
InChIInChI=1S/C16H15N5OS3/c1-9-10(2)25-15-13(9)14-19-20-16(21(14)8-18-15)24-7-12(22)17-6-11-4-3-5-23-11/h3-5,8H,6-7H2,1-2H3,(H,17,22)
InChIKeyVJRNUKYMDGXAPL-UHFFFAOYSA-N
MW389.53 g/mol
LogP3.43
Rot. Bonds5

About 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3193220) has the molecular formula C16H15N5OS3 and a molecular weight of 389.53 g/mol. Its IUPAC name is 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3193220
Molecular FormulaC16H15N5OS3
Molecular Weight389.53 g/mol
Exact Mass389.04
IUPAC Name2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1sc2ncn3c(SCC(=O)NCc4cccs4)nnc3c2c1C
InChIInChI=1S/C16H15N5OS3/c1-9-10(2)25-15-13(9)14-19-20-16(21(14)8-18-15)24-7-12(22)17-6-11-4-3-5-23-11/h3-5,8H,6-7H2,1-2H3,(H,17,22)
InChIKeyVJRNUKYMDGXAPL-UHFFFAOYSA-N
XLogP3.43
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 3193220) is 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is Cc1sc2ncn3c(SCC(=O)NCc4cccs4)nnc3c2c1C.
What is the InChIKey of 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is VJRNUKYMDGXAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS3/c1-9-10(2)25-15-13(9)14-19-20-16(21(14)8-18-15)24-7-12(22)17-6-11-4-3-5-23-11/h3-5,8H,6-7H2,1-2H3,(H,17,22).
What are the key properties of 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 389.53 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3193220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).