methyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate

C15H15N3O2S2 — CID 10246244

IUPACmethyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\Nc1sc2c(c1C#N)CCCC2)SC
InChIInChI=1S/C15H15N3O2S2/c1-20-15(19)11(8-17)13(21-2)18-14-10(7-16)9-5-3-4-6-12(9)22-14/h18H,3-6H2,1-2H3/b13-11+
InChIKeyDGPVMYJUZCNDAD-ACCUITESSA-N
MW333.44 g/mol
LogP3.18
Rot. Bonds4

About methyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate

methyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate (PubChem CID 10246244) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate
PubChem CID10246244
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC Namemethyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\Nc1sc2c(c1C#N)CCCC2)SC
InChIInChI=1S/C15H15N3O2S2/c1-20-15(19)11(8-17)13(21-2)18-14-10(7-16)9-5-3-4-6-12(9)22-14/h18H,3-6H2,1-2H3/b13-11+
InChIKeyDGPVMYJUZCNDAD-ACCUITESSA-N
XLogP3.18
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate with MolForge

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Related Compounds

methyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate
CID 14903806
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxy-2-methylpropanamide
CID 103029098
2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 10359851
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxypropanamide
CID 113225461
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate (CID 10246244) is methyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate is COC(=O)/C(C#N)=C(\Nc1sc2c(c1C#N)CCCC2)SC.
What is the InChIKey of methyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate?
The InChIKey is DGPVMYJUZCNDAD-ACCUITESSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-20-15(19)11(8-17)13(21-2)18-14-10(7-16)9-5-3-4-6-12(9)22-14/h18H,3-6H2,1-2H3/b13-11+.
What are the key properties of methyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate?
methyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate has a molecular weight of 333.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 10246244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).