[[amino-(2,2-dimethylchromen-6-yl)methylidene]amino] thiophene-2-carboxylate

C17H16N2O3S — CID 2821697

IUPAC[[amino-(2,2-dimethylchromen-6-yl)methylidene]amino] thiophene-2-carboxylate
SMILESCC1(C)C=Cc2cc(C(N)=NOC(=O)c3cccs3)ccc2O1
InChIInChI=1S/C17H16N2O3S/c1-17(2)8-7-11-10-12(5-6-13(11)21-17)15(18)19-22-16(20)14-4-3-9-23-14/h3-10H,1-2H3,(H2,18,19)
InChIKeyGKGLVDIPXSTQMS-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.41
Rot. Bonds3

About [[amino-(2,2-dimethylchromen-6-yl)methylidene]amino] thiophene-2-carboxylate

[[amino-(2,2-dimethylchromen-6-yl)methylidene]amino] thiophene-2-carboxylate (PubChem CID 2821697) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is [[amino-(2,2-dimethylchromen-6-yl)methylidene]amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[[amino-(2,2-dimethylchromen-6-yl)methylidene]amino] thiophene-2-carboxylate
PubChem CID2821697
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name[[amino-(2,2-dimethylchromen-6-yl)methylidene]amino] thiophene-2-carboxylate
SMILESCC1(C)C=Cc2cc(C(N)=NOC(=O)c3cccs3)ccc2O1
InChIInChI=1S/C17H16N2O3S/c1-17(2)8-7-11-10-12(5-6-13(11)21-17)15(18)19-22-16(20)14-4-3-9-23-14/h3-10H,1-2H3,(H2,18,19)
InChIKeyGKGLVDIPXSTQMS-UHFFFAOYSA-N
XLogP3.41
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino(phenyl)methylidene]amino] thiophene-2-carboxylate
CID 5332740
[[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate
CID 2797600
[(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate
CID 6088369
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
CID 19296282
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4,5-dibromothiophene-2-carboxylate
CID 19296359
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate
CID 19324371
N-(3,4-dimethylphenyl)-2,2-dimethylchromene-6-carboxamide
CID 118199582
N-(diaminomethylidene)-2,2,7-trimethylchromene-6-carboxamide
CID 146032606
N-(3-methoxy-4-methylphenyl)-2,2-dimethylchromene-6-carboxamide
CID 118199635
(E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 118057441
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 19324303
(2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one
CID 118199584

Frequently Asked Questions

What is the IUPAC name of [[amino-(2,2-dimethylchromen-6-yl)methylidene]amino] thiophene-2-carboxylate?
The IUPAC name of [[amino-(2,2-dimethylchromen-6-yl)methylidene]amino] thiophene-2-carboxylate (CID 2821697) is [[amino-(2,2-dimethylchromen-6-yl)methylidene]amino] thiophene-2-carboxylate.
What is the SMILES notation for [[amino-(2,2-dimethylchromen-6-yl)methylidene]amino] thiophene-2-carboxylate?
The canonical SMILES for [[amino-(2,2-dimethylchromen-6-yl)methylidene]amino] thiophene-2-carboxylate is CC1(C)C=Cc2cc(C(N)=NOC(=O)c3cccs3)ccc2O1.
What is the InChIKey of [[amino-(2,2-dimethylchromen-6-yl)methylidene]amino] thiophene-2-carboxylate?
The InChIKey is GKGLVDIPXSTQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-17(2)8-7-11-10-12(5-6-13(11)21-17)15(18)19-22-16(20)14-4-3-9-23-14/h3-10H,1-2H3,(H2,18,19).
What are the key properties of [[amino-(2,2-dimethylchromen-6-yl)methylidene]amino] thiophene-2-carboxylate?
[[amino-(2,2-dimethylchromen-6-yl)methylidene]amino] thiophene-2-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(2,2-dimethylchromen-6-yl)methylidene]amino] thiophene-2-carboxylate is sourced from PubChem (CID 2821697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).