ethyl (E)-2-cyano-3-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]prop-2-enoate

C20H25N3O4S — CID 8811924

IUPACethyl (E)-2-cyano-3-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2
InChIInChI=1S/C20H25N3O4S/c1-2-26-20(25)13(10-21)11-23-19-17(15-7-3-4-8-16(15)28-19)18(24)22-12-14-6-5-9-27-14/h11,14,23H,2-9,12H2,1H3,(H,22,24)/b13-11+/t14-/m1/s1
InChIKeyNLFLWJPCQDCCPG-YPDDLIOESA-N
MW403.50 g/mol
LogP2.92
Rot. Bonds7

About ethyl (E)-2-cyano-3-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]prop-2-enoate

ethyl (E)-2-cyano-3-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]prop-2-enoate (PubChem CID 8811924) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]prop-2-enoate
PubChem CID8811924
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nameethyl (E)-2-cyano-3-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2
InChIInChI=1S/C20H25N3O4S/c1-2-26-20(25)13(10-21)11-23-19-17(15-7-3-4-8-16(15)28-19)18(24)22-12-14-6-5-9-27-14/h11,14,23H,2-9,12H2,1H3,(H,22,24)/b13-11+/t14-/m1/s1
InChIKeyNLFLWJPCQDCCPG-YPDDLIOESA-N
XLogP2.92
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
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)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 832939
2-[[2-(4-methylphenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146543
2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18848619
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254
2-[(4-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2912562
2-[(4-fluorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40566589
2-[(3,4-dimethoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6559363
6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide
CID 40850867
diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate
CID 46371007
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2911324
ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 8821633
2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146542

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]prop-2-enoate (CID 8811924) is ethyl (E)-2-cyano-3-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2.
What is the InChIKey of ethyl (E)-2-cyano-3-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]prop-2-enoate?
The InChIKey is NLFLWJPCQDCCPG-YPDDLIOESA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-2-26-20(25)13(10-21)11-23-19-17(15-7-3-4-8-16(15)28-19)18(24)22-12-14-6-5-9-27-14/h11,14,23H,2-9,12H2,1H3,(H,22,24)/b13-11+/t14-/m1/s1.
What are the key properties of ethyl (E)-2-cyano-3-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]prop-2-enoate?
ethyl (E)-2-cyano-3-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]prop-2-enoate has a molecular weight of 403.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]prop-2-enoate is sourced from PubChem (CID 8811924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).