N-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide

C14H17N3O3S — CID 10614688

IUPACN-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide
SMILESCC(C)=C1CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21
InChIInChI=1S/C14H17N3O3S/c1-7(2)11-6-21(19,20)12-5-9(8(3)4-10(11)12)13(18)17-14(15)16/h4-5H,6H2,1-3H3,(H4,15,16,17,18)
InChIKeyZMOGSWSESBLQBM-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.99
Rot. Bonds1

About N-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide

N-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide (PubChem CID 10614688) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide
PubChem CID10614688
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide
SMILESCC(C)=C1CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21
InChIInChI=1S/C14H17N3O3S/c1-7(2)11-6-21(19,20)12-5-9(8(3)4-10(11)12)13(18)17-14(15)16/h4-5H,6H2,1-3H3,(H4,15,16,17,18)
InChIKeyZMOGSWSESBLQBM-UHFFFAOYSA-N
XLogP0.99
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-N-(diaminomethylidene)-3-methoxyimino-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide
CID 10710078
N-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide
CID 10782760
N-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide
CID 19355164
N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide
CID 10544032
N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-4H-thiochromene-7-carboxamide
CID 19354848
N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate
CID 161344713
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide
CID 19688141
N-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide
CID 57051185
N-(diaminomethylidene)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide
CID 19355034
[[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate
CID 173224978
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
N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride
CID 172812581

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide (CID 10614688) is N-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide is CC(C)=C1CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21.
What is the InChIKey of N-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide?
The InChIKey is ZMOGSWSESBLQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-7(2)11-6-21(19,20)12-5-9(8(3)4-10(11)12)13(18)17-14(15)16/h4-5H,6H2,1-3H3,(H4,15,16,17,18).
What are the key properties of N-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide?
N-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide has a molecular weight of 307.38 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 10614688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).