(E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile

C18H17NO2S — CID 97433503

IUPAC(E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCc1ccsc1C(=O)/C(C#N)=C/c1ccccc1OC(C)C
InChIInChI=1S/C18H17NO2S/c1-12(2)21-16-7-5-4-6-14(16)10-15(11-19)17(20)18-13(3)8-9-22-18/h4-10,12H,1-3H3/b15-10+
InChIKeyLBQDZAZRJCNSLA-XNTDXEJSSA-N
MW311.41 g/mol
LogP4.63
Rot. Bonds5

About (E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile

(E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile (PubChem CID 97433503) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is (E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
PubChem CID97433503
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name(E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCc1ccsc1C(=O)/C(C#N)=C/c1ccccc1OC(C)C
InChIInChI=1S/C18H17NO2S/c1-12(2)21-16-7-5-4-6-14(16)10-15(11-19)17(20)18-13(3)8-9-22-18/h4-10,12H,1-3H3/b15-10+
InChIKeyLBQDZAZRJCNSLA-XNTDXEJSSA-N
XLogP4.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 94591978
(E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 40646479
(E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
CID 47241717
(Z)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
CID 47046384
(E)-2-cyano-N-(2-methoxyethyl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 2423454
(Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 74766181
(E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 978051
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986
propan-2-yl (Z)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 23007455
(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
CID 7995075
(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
CID 47046405
propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139577993

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile (CID 97433503) is (E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile is Cc1ccsc1C(=O)/C(C#N)=C/c1ccccc1OC(C)C.
What is the InChIKey of (E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile?
The InChIKey is LBQDZAZRJCNSLA-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-12(2)21-16-7-5-4-6-14(16)10-15(11-19)17(20)18-13(3)8-9-22-18/h4-10,12H,1-3H3/b15-10+.
What are the key properties of (E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile?
(E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile has a molecular weight of 311.41 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 97433503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).