(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide

C19H17N3O3S — CID 7092285

IUPAC(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESC[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2C#N)C1
InChIInChI=1S/C19H17N3O3S/c1-12-2-8-15-16(11-20)19(26-17(15)10-12)21-18(23)9-5-13-3-6-14(7-4-13)22(24)25/h3-7,9,12H,2,8,10H2,1H3,(H,21,23)/b9-5+/t12-/m0/s1
InChIKeyDRGLEDDIATXXSJ-LHXVZLOVSA-N
MW367.43 g/mol
LogP4.30
Rot. Bonds4

About (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 7092285) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID7092285
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESC[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2C#N)C1
InChIInChI=1S/C19H17N3O3S/c1-12-2-8-15-16(11-20)19(26-17(15)10-12)21-18(23)9-5-13-3-6-14(7-4-13)22(24)25/h3-7,9,12H,2,8,10H2,1H3,(H,21,23)/b9-5+/t12-/m0/s1
InChIKeyDRGLEDDIATXXSJ-LHXVZLOVSA-N
XLogP4.30
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 3334953
(E)-4-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoate
CID 6951833
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dinitrobenzamide
CID 3490326
(E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide
CID 66942424
(E)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 6163312
methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183624
(E)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 26019511
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-nitroanilino)acetamide
CID 37473521
(6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1008017
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 51571029
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 51571030

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 7092285) is (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide is C[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2C#N)C1.
What is the InChIKey of (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is DRGLEDDIATXXSJ-LHXVZLOVSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12-2-8-15-16(11-20)19(26-17(15)10-12)21-18(23)9-5-13-3-6-14(7-4-13)22(24)25/h3-7,9,12H,2,8,10H2,1H3,(H,21,23)/b9-5+/t12-/m0/s1.
What are the key properties of (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 367.43 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 7092285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).