[5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium

C18H18N3O5S2+ — CID 143679433

IUPAC[5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium
SMILES[H][O+]=S1(=O)CCc2c(sc3nc(C(=O)NCc4cccc(OC)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C18H17N3O5S2/c1-26-11-4-2-3-10(7-11)8-19-17(23)15-20-16(22)14-12-5-6-28(24,25)9-13(12)27-18(14)21-15/h2-4,7H,5-6,8-9H2,1H3,(H,19,23)(H,20,21,22)/p+1
InChIKeyLCBYPYWTRDDKBL-UHFFFAOYSA-O
MW420.49 g/mol
LogP1.55
Rot. Bonds4

About [5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium

[5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium (PubChem CID 143679433) has the molecular formula C18H18N3O5S2+ and a molecular weight of 420.49 g/mol. Its IUPAC name is [5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium.

Molecular Properties

Compound Name[5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium
PubChem CID143679433
Molecular FormulaC18H18N3O5S2+
Molecular Weight420.49 g/mol
Exact Mass420.07
IUPAC Name[5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium
SMILES[H][O+]=S1(=O)CCc2c(sc3nc(C(=O)NCc4cccc(OC)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C18H17N3O5S2/c1-26-11-4-2-3-10(7-11)8-19-17(23)15-20-16(22)14-12-5-6-28(24,25)9-13(12)27-18(14)21-15/h2-4,7H,5-6,8-9H2,1H3,(H,19,23)(H,20,21,22)/p+1
InChIKeyLCBYPYWTRDDKBL-UHFFFAOYSA-O
XLogP1.55
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-dibromo-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652349
12-oxo-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 59379447
N-[(3-methoxyphenyl)methyl]-4-oxo-5-[(2-phenylacetyl)amino]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652324
N-[(3-methoxyphenyl)methyl]-5-[[4-(methylcarbamoyl)phenyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652260
2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid
CID 59652092
N-[(3-methoxyphenyl)methyl]-6-methylidene-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 136998777
(2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid
CID 66850711
2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid
CID 66850769
5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851161
6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide
CID 135995995
5-[[5-(hydroxymethyl)oxan-2-yl]methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66850781
N-[(3-methoxyphenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66850936

Frequently Asked Questions

What is the IUPAC name of [5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium?
The IUPAC name of [5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium (CID 143679433) is [5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium.
What is the SMILES notation for [5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium?
The canonical SMILES for [5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium is [H][O+]=S1(=O)CCc2c(sc3nc(C(=O)NCc4cccc(OC)c4)[nH]c(=O)c23)C1.
What is the InChIKey of [5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium?
The InChIKey is LCBYPYWTRDDKBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N3O5S2/c1-26-11-4-2-3-10(7-11)8-19-17(23)15-20-16(22)14-12-5-6-28(24,25)9-13(12)27-18(14)21-15/h2-4,7H,5-6,8-9H2,1H3,(H,19,23)(H,20,21,22)/p+1.
What are the key properties of [5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium?
[5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium has a molecular weight of 420.49 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium is sourced from PubChem (CID 143679433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).