(2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide

C21H18N2O2S2 — CID 155434714

IUPAC(2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide
SMILESC=C(C)C(=C)OCCNC(=O)/C(C#N)=C1/c2ccccc2Sc2sccc21
InChIInChI=1S/C21H18N2O2S2/c1-13(2)14(3)25-10-9-23-20(24)17(12-22)19-15-6-4-5-7-18(15)27-21-16(19)8-11-26-21/h4-8,11H,1,3,9-10H2,2H3,(H,23,24)/b19-17-
InChIKeyNXMNNASASOFNHW-ZPHPHTNESA-N
MW394.52 g/mol
LogP4.76
Rot. Bonds6

About (2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide

(2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide (PubChem CID 155434714) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide
PubChem CID155434714
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC Name(2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide
SMILESC=C(C)C(=C)OCCNC(=O)/C(C#N)=C1/c2ccccc2Sc2sccc21
InChIInChI=1S/C21H18N2O2S2/c1-13(2)14(3)25-10-9-23-20(24)17(12-22)19-15-6-4-5-7-18(15)27-21-16(19)8-11-26-21/h4-8,11H,1,3,9-10H2,2H3,(H,23,24)/b19-17-
InChIKeyNXMNNASASOFNHW-ZPHPHTNESA-N
XLogP4.76
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide?
The IUPAC name of (2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide (CID 155434714) is (2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide.
What is the SMILES notation for (2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide?
The canonical SMILES for (2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide is C=C(C)C(=C)OCCNC(=O)/C(C#N)=C1/c2ccccc2Sc2sccc21.
What is the InChIKey of (2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide?
The InChIKey is NXMNNASASOFNHW-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H18N2O2S2/c1-13(2)14(3)25-10-9-23-20(24)17(12-22)19-15-6-4-5-7-18(15)27-21-16(19)8-11-26-21/h4-8,11H,1,3,9-10H2,2H3,(H,23,24)/b19-17-.
What are the key properties of (2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide?
(2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide has a molecular weight of 394.52 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide is sourced from PubChem (CID 155434714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).