methyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate

C19H20N2O3S2 — CID 163911981

IUPACmethyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(CSc2nc3sc4c(c3c(=O)n2C)CCC4)CC1
InChIInChI=1S/C19H20N2O3S2/c1-21-17(22)15-13-4-3-5-14(13)26-16(15)20-19(21)25-10-11-6-8-12(9-7-11)18(23)24-2/h6,8H,3-5,7,9-10H2,1-2H3
InChIKeyQSWVCUQXJDNGOC-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.40
Rot. Bonds4

About methyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate

methyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate (PubChem CID 163911981) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate
PubChem CID163911981
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Namemethyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(CSc2nc3sc4c(c3c(=O)n2C)CCC4)CC1
InChIInChI=1S/C19H20N2O3S2/c1-21-17(22)15-13-4-3-5-14(13)26-16(15)20-19(21)25-10-11-6-8-12(9-7-11)18(23)24-2/h6,8H,3-5,7,9-10H2,1-2H3
InChIKeyQSWVCUQXJDNGOC-UHFFFAOYSA-N
XLogP3.40
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-methyl-5-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]furan-3-carboxylate
CID 7739073
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
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
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
10-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8601176
methyl 4-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 3988208
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
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
10-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 55421324
N-cyclopropyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2706259
11-methyl-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2258983
10-(5-hydroxypentylsulfanyl)-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 51102991

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate (CID 163911981) is methyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C(CSc2nc3sc4c(c3c(=O)n2C)CCC4)CC1.
What is the InChIKey of methyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is QSWVCUQXJDNGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-21-17(22)15-13-4-3-5-14(13)26-16(15)20-19(21)25-10-11-6-8-12(9-7-11)18(23)24-2/h6,8H,3-5,7,9-10H2,1-2H3.
What are the key properties of methyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate?
methyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 163911981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).