N-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate

C22H25N3O7S2 — CID 161031243

IUPACN-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)CCC2.NC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)CCC2
InChIInChI=1S/C11H13N3O3S.C11H12O4S/c12-11(13)14-10(15)8-4-3-7-2-1-5-18(16,17)9(7)6-8;1-15-11(12)9-5-4-8-3-2-6-16(13,14)10(8)7-9/h3-4,6H,1-2,5H2,(H4,12,13,14,15);4-5,7H,2-3,6H2,1H3
InChIKeyTZQKLXTZXHJPDR-UHFFFAOYSA-N
MW507.59 g/mol
LogP1.01
Rot. Bonds2

About N-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate

N-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate (PubChem CID 161031243) has the molecular formula C22H25N3O7S2 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate.

Molecular Properties

Compound NameN-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate
PubChem CID161031243
Molecular FormulaC22H25N3O7S2
Molecular Weight507.59 g/mol
Exact Mass507.11
IUPAC NameN-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)CCC2.NC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)CCC2
InChIInChI=1S/C11H13N3O3S.C11H12O4S/c12-11(13)14-10(15)8-4-3-7-2-1-5-18(16,17)9(7)6-8;1-15-11(12)9-5-4-8-3-2-6-16(13,14)10(8)7-9/h3-4,6H,1-2,5H2,(H4,12,13,14,15);4-5,7H,2-3,6H2,1H3
InChIKeyTZQKLXTZXHJPDR-UHFFFAOYSA-N
XLogP1.01
TPSA176.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 51.01
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'}

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Related Compounds

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)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate
CID 160784577
N-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate
CID 159018419
methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate
CID 19354747
methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate
CID 20824507
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362
methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19355181
methyl 13-hydroxytricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate
CID 118619357
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010500
methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate
CID 70322772
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate?
The IUPAC name of 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) is N-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate.
What is the SMILES notation for N-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate?
The canonical SMILES for N-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate is COC(=O)c1ccc2c(c1)S(=O)(=O)CCC2.NC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)CCC2.
What is the InChIKey of N-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate?
The InChIKey is TZQKLXTZXHJPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S.C11H12O4S/c12-11(13)14-10(15)8-4-3-7-2-1-5-18(16,17)9(7)6-8;1-15-11(12)9-5-4-8-3-2-6-16(13,14)10(8)7-9/h3-4,6H,1-2,5H2,(H4,12,13,14,15);4-5,7H,2-3,6H2,1H3.
What are the key properties of N-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate?
N-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate is sourced from PubChem (CID 161031243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).