2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide

C18H19N3O2S3 — CID 7739052

IUPAC2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3)c1cccs1
InChIInChI=1S/C18H19N3O2S3/c1-10(12-7-4-8-24-12)19-14(22)9-25-18-20-16-15(17(23)21(18)2)11-5-3-6-13(11)26-16/h4,7-8,10H,3,5-6,9H2,1-2H3,(H,19,22)/t10-/m1/s1
InChIKeyRUDGJEGOWKOMGI-SNVBAGLBSA-N
MW405.57 g/mol
LogP3.51
Rot. Bonds5

About 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide

2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide (PubChem CID 7739052) has the molecular formula C18H19N3O2S3 and a molecular weight of 405.57 g/mol. Its IUPAC name is 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
PubChem CID7739052
Molecular FormulaC18H19N3O2S3
Molecular Weight405.57 g/mol
Exact Mass405.06
IUPAC Name2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3)c1cccs1
InChIInChI=1S/C18H19N3O2S3/c1-10(12-7-4-8-24-12)19-14(22)9-25-18-20-16-15(17(23)21(18)2)11-5-3-6-13(11)26-16/h4,7-8,10H,3,5-6,9H2,1-2H3,(H,19,22)/t10-/m1/s1
InChIKeyRUDGJEGOWKOMGI-SNVBAGLBSA-N
XLogP3.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7739041
N-(3-methylbutan-2-yl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4811785
N-(2,6-diethylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949413
N-[[(2S)-butan-2-yl]carbamoyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7739215
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7886250
N-carbamoyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2491367
N-(5-chloro-2-pyridinyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2491253
N-(2-bromophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949501
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 7119501
N'-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide
CID 3325043
N-(4-fluorophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1176461
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 4029365

Frequently Asked Questions

What is the IUPAC name of 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The IUPAC name of 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide (CID 7739052) is 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide.
What is the SMILES notation for 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The canonical SMILES for 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide is C[C@@H](NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3)c1cccs1.
What is the InChIKey of 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The InChIKey is RUDGJEGOWKOMGI-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H19N3O2S3/c1-10(12-7-4-8-24-12)19-14(22)9-25-18-20-16-15(17(23)21(18)2)11-5-3-6-13(11)26-16/h4,7-8,10H,3,5-6,9H2,1-2H3,(H,19,22)/t10-/m1/s1.
What are the key properties of 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide has a molecular weight of 405.57 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 7739052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).