[[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate

C11H9ClN2O3S2 — CID 2819013

IUPAC[[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate
SMILESCOc1c(C(=O)ON=C(N)c2cccs2)csc1Cl
InChIInChI=1S/C11H9ClN2O3S2/c1-16-8-6(5-19-9(8)12)11(15)17-14-10(13)7-3-2-4-18-7/h2-5H,1H3,(H2,13,14)
InChIKeyVKZHRRODXCIMAG-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.95
Rot. Bonds4

About [[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate

[[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate (PubChem CID 2819013) has the molecular formula C11H9ClN2O3S2 and a molecular weight of 316.79 g/mol. Its IUPAC name is [[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate.

Molecular Properties

Compound Name[[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate
PubChem CID2819013
Molecular FormulaC11H9ClN2O3S2
Molecular Weight316.79 g/mol
Exact Mass315.97
IUPAC Name[[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate
SMILESCOc1c(C(=O)ON=C(N)c2cccs2)csc1Cl
InChIInChI=1S/C11H9ClN2O3S2/c1-16-8-6(5-19-9(8)12)11(15)17-14-10(13)7-3-2-4-18-7/h2-5H,1H3,(H2,13,14)
InChIKeyVKZHRRODXCIMAG-UHFFFAOYSA-N
XLogP2.95
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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(thiophen-2-yl)methylidene]amino] 2-methylbenzoate
CID 19324371
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
CID 19296282
[(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate
CID 6088369
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19296300
[(Z)-[amino(phenyl)methylidene]amino] thiophene-2-carboxylate
CID 5332740
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4,5-dibromothiophene-2-carboxylate
CID 19296359
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate
CID 19296308
[(Z)-[amino(thiophen-2-yl)methylidene]amino] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19296248
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 19324303
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(4-chlorophenoxy)methyl]benzoate
CID 19296291
[(Z)-[amino(thiophen-2-yl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19296276
N'-[2-methoxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride
CID 70132570

Frequently Asked Questions

What is the IUPAC name of [[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate?
The IUPAC name of [[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate (CID 2819013) is [[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate.
What is the SMILES notation for [[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate?
The canonical SMILES for [[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate is COc1c(C(=O)ON=C(N)c2cccs2)csc1Cl.
What is the InChIKey of [[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate?
The InChIKey is VKZHRRODXCIMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3S2/c1-16-8-6(5-19-9(8)12)11(15)17-14-10(13)7-3-2-4-18-7/h2-5H,1H3,(H2,13,14).
What are the key properties of [[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate?
[[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate has a molecular weight of 316.79 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate is sourced from PubChem (CID 2819013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).