ethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H30N2O5S — CID 6154206

IUPACethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(OC(C)C)c(OCC)c2)sc2c1CCCC2
InChIInChI=1S/C26H30N2O5S/c1-5-31-21-14-17(11-12-20(21)33-16(3)4)13-18(15-27)24(29)28-25-23(26(30)32-6-2)19-9-7-8-10-22(19)34-25/h11-14,16H,5-10H2,1-4H3,(H,28,29)/b18-13+
InChIKeyBXCMCYFTUTZYNG-QGOAFFKASA-N
MW482.60 g/mol
LogP5.54
Rot. Bonds9

About ethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6154206) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID6154206
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Nameethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(OC(C)C)c(OCC)c2)sc2c1CCCC2
InChIInChI=1S/C26H30N2O5S/c1-5-31-21-14-17(11-12-20(21)33-16(3)4)13-18(15-27)24(29)28-25-23(26(30)32-6-2)19-9-7-8-10-22(19)34-25/h11-14,16H,5-10H2,1-4H3,(H,28,29)/b18-13+
InChIKeyBXCMCYFTUTZYNG-QGOAFFKASA-N
XLogP5.54
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.54
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

ethyl 2-[[(E)-3-(3-bromo-4-methylphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382116
ethyl 2-[[(Z)-3-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382278
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 21382690
2-[[2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2790155
ethyl 2-[[(E)-2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6213884
ethyl 2-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1154440
ethyl 2-[[(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382048
ethyl 2-[[(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382099
ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382097
ethyl 2-[[(Z)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2130439
ethyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1182548
ethyl 2-[[2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3662116

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6154206) is ethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(OC(C)C)c(OCC)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BXCMCYFTUTZYNG-QGOAFFKASA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-5-31-21-14-17(11-12-20(21)33-16(3)4)13-18(15-27)24(29)28-25-23(26(30)32-6-2)19-9-7-8-10-22(19)34-25/h11-14,16H,5-10H2,1-4H3,(H,28,29)/b18-13+.
What are the key properties of ethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 482.60 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6154206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).