N-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate

C22H21N3O7S2 — CID 160784577

IUPACN-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate
SMILESCC1=Cc2ccc(C(=O)N=C(N)N)cc2S1(=O)=O.COC(=O)c1ccc2c(c1)S(=O)(=O)C(C)=C2
InChIInChI=1S/C11H11N3O3S.C11H10O4S/c1-6-4-7-2-3-8(10(15)14-11(12)13)5-9(7)18(6,16)17;1-7-5-8-3-4-9(11(12)15-2)6-10(8)16(7,13)14/h2-5H,1H3,(H4,12,13,14,15);3-6H,1-2H3
InChIKeySBAQRYDDTVRHAQ-UHFFFAOYSA-N
MW503.56 g/mol
LogP1.87
Rot. Bonds2

About N-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate

N-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate (PubChem CID 160784577) has the molecular formula C22H21N3O7S2 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate
PubChem CID160784577
Molecular FormulaC22H21N3O7S2
Molecular Weight503.56 g/mol
Exact Mass503.08
IUPAC NameN-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate
SMILESCC1=Cc2ccc(C(=O)N=C(N)N)cc2S1(=O)=O.COC(=O)c1ccc2c(c1)S(=O)(=O)C(C)=C2
InChIInChI=1S/C11H11N3O3S.C11H10O4S/c1-6-4-7-2-3-8(10(15)14-11(12)13)5-9(7)18(6,16)17;1-7-5-8-3-4-9(11(12)15-2)6-10(8)16(7,13)14/h2-5H,1H3,(H4,12,13,14,15);3-6H,1-2H3
InChIKeySBAQRYDDTVRHAQ-UHFFFAOYSA-N
XLogP1.87
TPSA176.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate 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

N-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 161031243
N-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 158409721
N-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate
CID 159018419
N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate
CID 161344713
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-4H-thiochromene-7-carboxamide
CID 19354848
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
CID 168600995
N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate
CID 160741449
methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride
CID 162718017
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
N-(diaminomethylidene)-2,2-dimethylthiochromene-7-carboxamide
CID 67615993
3-cyano-N-(diaminomethylidene)-4-methoxybenzamide
CID 23195916

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate?
The IUPAC name of N-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate (CID 160784577) is N-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate is CC1=Cc2ccc(C(=O)N=C(N)N)cc2S1(=O)=O.COC(=O)c1ccc2c(c1)S(=O)(=O)C(C)=C2.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate?
The InChIKey is SBAQRYDDTVRHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S.C11H10O4S/c1-6-4-7-2-3-8(10(15)14-11(12)13)5-9(7)18(6,16)17;1-7-5-8-3-4-9(11(12)15-2)6-10(8)16(7,13)14/h2-5H,1H3,(H4,12,13,14,15);3-6H,1-2H3.
What are the key properties of N-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate?
N-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate has a molecular weight of 503.56 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 160784577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).