N-(furan-2-ylmethyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide

C24H24N4O3S2 — CID 2009185

IUPACN-(furan-2-ylmethyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3sc4c(c3c2=O)CCN(C)C4)cc1
InChIInChI=1S/C24H24N4O3S2/c1-15-5-7-16(8-6-15)28-23(30)21-18-9-10-27(2)13-19(18)33-22(21)26-24(28)32-14-20(29)25-12-17-4-3-11-31-17/h3-8,11H,9-10,12-14H2,1-2H3,(H,25,29)
InChIKeyXFZXYMOUMPQXKG-UHFFFAOYSA-N
MW480.62 g/mol
LogP3.75
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide (PubChem CID 2009185) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
PubChem CID2009185
Molecular FormulaC24H24N4O3S2
Molecular Weight480.62 g/mol
Exact Mass480.13
IUPAC NameN-(furan-2-ylmethyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3sc4c(c3c2=O)CCN(C)C4)cc1
InChIInChI=1S/C24H24N4O3S2/c1-15-5-7-16(8-6-15)28-23(30)21-18-9-10-27(2)13-19(18)33-22(21)26-24(28)32-14-20(29)25-12-17-4-3-11-31-17/h3-8,11H,9-10,12-14H2,1-2H3,(H,25,29)
InChIKeyXFZXYMOUMPQXKG-UHFFFAOYSA-N
XLogP3.75
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(furan-2-ylmethyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[11-acetyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 50799847
N-(3-chlorophenyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 18849341
N-benzyl-2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 35645864
N-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 18849359
2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 18849358
N-(4-methylphenyl)-2-[[4-(4-methylphenyl)-3-oxo-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 1415525
N-(furan-2-ylmethyl)-N-methyl-2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 30552401
N-(4-chlorophenyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 18849311
2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide
CID 7459601
2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid
CID 18849739
N-(furan-2-ylmethyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2706214
N-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 18849367

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide (CID 2009185) is N-(furan-2-ylmethyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3sc4c(c3c2=O)CCN(C)C4)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide?
The InChIKey is XFZXYMOUMPQXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-15-5-7-16(8-6-15)28-23(30)21-18-9-10-27(2)13-19(18)33-22(21)26-24(28)32-14-20(29)25-12-17-4-3-11-31-17/h3-8,11H,9-10,12-14H2,1-2H3,(H,25,29).
What are the key properties of N-(furan-2-ylmethyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide has a molecular weight of 480.62 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 2009185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).