N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide

C16H17IN2O3S — CID 21380084

IUPACN-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccs2)cc(I)c1OCC
InChIInChI=1S/C16H17IN2O3S/c1-3-21-13-9-11(8-12(17)15(13)22-4-2)10-18-19-16(20)14-6-5-7-23-14/h5-10H,3-4H2,1-2H3,(H,19,20)/b18-10+
InChIKeyGRCMLGZIWNUUHZ-VCHYOVAHSA-N
MW444.29 g/mol
LogP3.91
Rot. Bonds7

About N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide

N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide (PubChem CID 21380084) has the molecular formula C16H17IN2O3S and a molecular weight of 444.29 g/mol. Its IUPAC name is N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide
PubChem CID21380084
Molecular FormulaC16H17IN2O3S
Molecular Weight444.29 g/mol
Exact Mass444.00
IUPAC NameN-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccs2)cc(I)c1OCC
InChIInChI=1S/C16H17IN2O3S/c1-3-21-13-9-11(8-12(17)15(13)22-4-2)10-18-19-16(20)14-6-5-7-23-14/h5-10H,3-4H2,1-2H3,(H,19,20)/b18-10+
InChIKeyGRCMLGZIWNUUHZ-VCHYOVAHSA-N
XLogP3.91
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide
CID 124533302
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide
CID 6909159
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-methylbenzamide
CID 19060884
N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide
CID 124533288
N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide
CID 39378717
N-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 9392431
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126260018
N-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide
CID 19061167
N-[(3,5-dimethoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 2643472
N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046703
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126262323
2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 124537135

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide (CID 21380084) is N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide is CCOc1cc(/C=N/NC(=O)c2cccs2)cc(I)c1OCC.
What is the InChIKey of N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide?
The InChIKey is GRCMLGZIWNUUHZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17IN2O3S/c1-3-21-13-9-11(8-12(17)15(13)22-4-2)10-18-19-16(20)14-6-5-7-23-14/h5-10H,3-4H2,1-2H3,(H,19,20)/b18-10+.
What are the key properties of N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide?
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide has a molecular weight of 444.29 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 21380084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).