2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate

C20H16N2O3S2 — CID 155655947

IUPAC2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(C#N)=C1c2ccccc2Sc2sccc21
InChIInChI=1S/C20H16N2O3S2/c1-12(2)19(24)25-9-8-22-18(23)15(11-21)17-13-5-3-4-6-16(13)27-20-14(17)7-10-26-20/h3-7,10H,1,8-9H2,2H3,(H,22,23)
InChIKeyNRDLARPORPQKOQ-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.77
Rot. Bonds5

About 2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate

2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate (PubChem CID 155655947) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate
PubChem CID155655947
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC Name2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(C#N)=C1c2ccccc2Sc2sccc21
InChIInChI=1S/C20H16N2O3S2/c1-12(2)19(24)25-9-8-22-18(23)15(11-21)17-13-5-3-4-6-16(13)27-20-14(17)7-10-26-20/h3-7,10H,1,8-9H2,2H3,(H,22,23)
InChIKeyNRDLARPORPQKOQ-UHFFFAOYSA-N
XLogP3.77
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide
CID 155434714
2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 139451594
2-[[2-(10H-anthracen-9-ylidene)-2-cyanoacetyl]amino]ethyl 2-methylprop-2-enoate
CID 158492828
2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 139451600
2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 155655946
3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate
CID 169065588
N-[2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl]-2-methylprop-2-enamide
CID 139451574
3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate
CID 169065582
2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118588646
2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 155434700
ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate
CID 139451593
N-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid
CID 175345081

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate (CID 155655947) is 2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)C(C#N)=C1c2ccccc2Sc2sccc21.
What is the InChIKey of 2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate?
The InChIKey is NRDLARPORPQKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c1-12(2)19(24)25-9-8-22-18(23)15(11-21)17-13-5-3-4-6-16(13)27-20-14(17)7-10-26-20/h3-7,10H,1,8-9H2,2H3,(H,22,23).
What are the key properties of 2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate?
2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate has a molecular weight of 396.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155655947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).