(3Z)-3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine

C19H20FNS — CID 58970798

IUPAC(3Z)-3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine
SMILESCc1ccc2c(c1)/C(=C/CCN)C(C)(c1ccc(F)cc1)S2
InChIInChI=1S/C19H20FNS/c1-13-5-10-18-16(12-13)17(4-3-11-21)19(2,22-18)14-6-8-15(20)9-7-14/h4-10,12H,3,11,21H2,1-2H3/b17-4-
InChIKeyJGQOVBBKHPIMHQ-INGKJJEOSA-N
MW313.44 g/mol
LogP4.89
Rot. Bonds3

About (3Z)-3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine

(3Z)-3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine (PubChem CID 58970798) has the molecular formula C19H20FNS and a molecular weight of 313.44 g/mol. Its IUPAC name is (3Z)-3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine.

Molecular Properties

Compound Name(3Z)-3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine
PubChem CID58970798
Molecular FormulaC19H20FNS
Molecular Weight313.44 g/mol
Exact Mass313.13
IUPAC Name(3Z)-3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine
SMILESCc1ccc2c(c1)/C(=C/CCN)C(C)(c1ccc(F)cc1)S2
InChIInChI=1S/C19H20FNS/c1-13-5-10-18-16(12-13)17(4-3-11-21)19(2,22-18)14-6-8-15(20)9-7-14/h4-10,12H,3,11,21H2,1-2H3/b17-4-
InChIKeyJGQOVBBKHPIMHQ-INGKJJEOSA-N
XLogP4.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine?
The IUPAC name of (3Z)-3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine (CID 58970798) is (3Z)-3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine.
What is the SMILES notation for (3Z)-3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine?
The canonical SMILES for (3Z)-3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine is Cc1ccc2c(c1)/C(=C/CCN)C(C)(c1ccc(F)cc1)S2.
What is the InChIKey of (3Z)-3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine?
The InChIKey is JGQOVBBKHPIMHQ-INGKJJEOSA-N. The full InChI is InChI=1S/C19H20FNS/c1-13-5-10-18-16(12-13)17(4-3-11-21)19(2,22-18)14-6-8-15(20)9-7-14/h4-10,12H,3,11,21H2,1-2H3/b17-4-.
What are the key properties of (3Z)-3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine?
(3Z)-3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine has a molecular weight of 313.44 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine is sourced from PubChem (CID 58970798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).