N-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate

C32H25N3O7S2 — CID 159018419

IUPACN-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)C=C2c1ccccc1.NC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)C=C2c1ccccc1
InChIInChI=1S/C16H13N3O3S.C16H12O4S/c17-16(18)19-15(20)11-6-7-12-13(10-4-2-1-3-5-10)9-23(21,22)14(12)8-11;1-20-16(17)12-7-8-13-14(11-5-3-2-4-6-11)10-21(18,19)15(13)9-12/h1-9H,(H4,17,18,19,20);2-10H,1H3
InChIKeyJTJNWNWEXSPNGB-UHFFFAOYSA-N
MW627.70 g/mol
LogP3.93
Rot. Bonds4

About N-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate

N-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate (PubChem CID 159018419) has the molecular formula C32H25N3O7S2 and a molecular weight of 627.70 g/mol. Its IUPAC name is N-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound NameN-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate
PubChem CID159018419
Molecular FormulaC32H25N3O7S2
Molecular Weight627.70 g/mol
Exact Mass627.11
IUPAC NameN-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)C=C2c1ccccc1.NC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)C=C2c1ccccc1
InChIInChI=1S/C16H13N3O3S.C16H12O4S/c17-16(18)19-15(20)11-6-7-12-13(10-4-2-1-3-5-10)9-23(21,22)14(12)8-11;1-20-16(17)12-7-8-13-14(11-5-3-2-4-6-11)10-21(18,19)15(13)9-12/h1-9H,(H4,17,18,19,20);2-10H,1H3
InChIKeyJTJNWNWEXSPNGB-UHFFFAOYSA-N
XLogP3.93
TPSA176.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.70
LogP ≤ 53.93
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)-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-3,4-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)-2,2-dimethyl-4-phenylchromene-6-carboxamide
CID 58406678
methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate
CID 58214874
N-(diaminomethylidene)-4-phenyl-2H-chromene-6-carboxamide
CID 58407018
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
N-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide
CID 58407516
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 1,1-dioxo-4-phenylthiophene-3-carboxylate
CID 117223393
methyl 3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylate
CID 24693634

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate?
The IUPAC name of N-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate (CID 159018419) is N-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate.
What is the SMILES notation for N-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate?
The canonical SMILES for N-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate is COC(=O)c1ccc2c(c1)S(=O)(=O)C=C2c1ccccc1.NC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)C=C2c1ccccc1.
What is the InChIKey of N-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate?
The InChIKey is JTJNWNWEXSPNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S.C16H12O4S/c17-16(18)19-15(20)11-6-7-12-13(10-4-2-1-3-5-10)9-23(21,22)14(12)8-11;1-20-16(17)12-7-8-13-14(11-5-3-2-4-6-11)10-21(18,19)15(13)9-12/h1-9H,(H4,17,18,19,20);2-10H,1H3.
What are the key properties of N-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate?
N-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate has a molecular weight of 627.70 g/mol, XLogP of 3.93, 4 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-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 159018419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).