N-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide

C18H19N3OS3 — CID 8577907

IUPACN-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
SMILESCc1nc(SCC(=O)N(C)Cc2ccsc2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C18H19N3OS3/c1-11-19-17(16-13-4-3-5-14(13)25-18(16)20-11)24-10-15(22)21(2)8-12-6-7-23-9-12/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyZEDZJJMVYUDVEX-UHFFFAOYSA-N
MW389.57 g/mol
LogP4.30
Rot. Bonds5

About N-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide

N-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 8577907) has the molecular formula C18H19N3OS3 and a molecular weight of 389.57 g/mol. Its IUPAC name is N-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
PubChem CID8577907
Molecular FormulaC18H19N3OS3
Molecular Weight389.57 g/mol
Exact Mass389.07
IUPAC NameN-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
SMILESCc1nc(SCC(=O)N(C)Cc2ccsc2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C18H19N3OS3/c1-11-19-17(16-13-4-3-5-14(13)25-18(16)20-11)24-10-15(22)21(2)8-12-6-7-23-9-12/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyZEDZJJMVYUDVEX-UHFFFAOYSA-N
XLogP4.30
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide with MolForge

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Related Compounds

N-benzyl-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2612534
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7887783
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 8577830
N-benzyl-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886472
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 8577622
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 982912
1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 3150660
(2S)-N-benzyl-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide
CID 7906068
N-methyl-N-[(2-methylphenyl)methyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4821746
N-[(3-fluorophenyl)methyl]-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886494
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone
CID 2466894
N-(2,4-dimethylphenyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 2383561

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of N-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide (CID 8577907) is N-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for N-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for N-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide is Cc1nc(SCC(=O)N(C)Cc2ccsc2)c2c3c(sc2n1)CCC3.
What is the InChIKey of N-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is ZEDZJJMVYUDVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS3/c1-11-19-17(16-13-4-3-5-14(13)25-18(16)20-11)24-10-15(22)21(2)8-12-6-7-23-9-12/h6-7,9H,3-5,8,10H2,1-2H3.
What are the key properties of N-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide?
N-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 389.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 8577907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).