(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide

C21H17N3O4S — CID 6180557

IUPAC(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)cc2c1OCO2
InChIInChI=1S/C21H17N3O4S/c1-26-16-7-12(8-17-19(16)28-11-27-17)6-13(9-22)20(25)24-21-15(10-23)14-4-2-3-5-18(14)29-21/h6-8H,2-5,11H2,1H3,(H,24,25)/b13-6+
InChIKeyQDAQSHRMGNMTNH-AWNIVKPZSA-N
MW407.45 g/mol
LogP3.78
Rot. Bonds4

About (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide

(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 6180557) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID6180557
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)cc2c1OCO2
InChIInChI=1S/C21H17N3O4S/c1-26-16-7-12(8-17-19(16)28-11-27-17)6-13(9-22)20(25)24-21-15(10-23)14-4-2-3-5-18(14)29-21/h6-8H,2-5,11H2,1H3,(H,24,25)/b13-6+
InChIKeyQDAQSHRMGNMTNH-AWNIVKPZSA-N
XLogP3.78
TPSA104.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.78
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'}

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Related Compounds

(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 6140943
(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 6140877
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 21382783
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 21382690
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enamide
CID 21382644
2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146775
3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 3903089
ethyl 2-[[3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4242173
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 21382839
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide
CID 4046505
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 6151888
2-[[2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2790155

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide (CID 6180557) is (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)cc2c1OCO2.
What is the InChIKey of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is QDAQSHRMGNMTNH-AWNIVKPZSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-26-16-7-12(8-17-19(16)28-11-27-17)6-13(9-22)20(25)24-21-15(10-23)14-4-2-3-5-18(14)29-21/h6-8H,2-5,11H2,1H3,(H,24,25)/b13-6+.
What are the key properties of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 407.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 6180557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).