3-(3-chloro-1-benzothiophen-2-yl)-N-cyclopropyl-N-(2,2-difluoroethyl)prop-2-enamide

C16H14ClF2NOS — CID 72688568

IUPAC3-(3-chloro-1-benzothiophen-2-yl)-N-cyclopropyl-N-(2,2-difluoroethyl)prop-2-enamide
SMILESO=C(C=Cc1sc2ccccc2c1Cl)N(CC(F)F)C1CC1
InChIInChI=1S/C16H14ClF2NOS/c17-16-11-3-1-2-4-12(11)22-13(16)7-8-15(21)20(9-14(18)19)10-5-6-10/h1-4,7-8,10,14H,5-6,9H2
InChIKeyOVHGJAZYLXHVEK-UHFFFAOYSA-N
MW341.81 g/mol
LogP4.82
Rot. Bonds5

About 3-(3-chloro-1-benzothiophen-2-yl)-N-cyclopropyl-N-(2,2-difluoroethyl)prop-2-enamide

3-(3-chloro-1-benzothiophen-2-yl)-N-cyclopropyl-N-(2,2-difluoroethyl)prop-2-enamide (PubChem CID 72688568) has the molecular formula C16H14ClF2NOS and a molecular weight of 341.81 g/mol. Its IUPAC name is 3-(3-chloro-1-benzothiophen-2-yl)-N-cyclopropyl-N-(2,2-difluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-1-benzothiophen-2-yl)-N-cyclopropyl-N-(2,2-difluoroethyl)prop-2-enamide
PubChem CID72688568
Molecular FormulaC16H14ClF2NOS
Molecular Weight341.81 g/mol
Exact Mass341.05
IUPAC Name3-(3-chloro-1-benzothiophen-2-yl)-N-cyclopropyl-N-(2,2-difluoroethyl)prop-2-enamide
SMILESO=C(C=Cc1sc2ccccc2c1Cl)N(CC(F)F)C1CC1
InChIInChI=1S/C16H14ClF2NOS/c17-16-11-3-1-2-4-12(11)22-13(16)7-8-15(21)20(9-14(18)19)10-5-6-10/h1-4,7-8,10,14H,5-6,9H2
InChIKeyOVHGJAZYLXHVEK-UHFFFAOYSA-N
XLogP4.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-N-cyclopropyl-N-(2,2-difluoroethyl)prop-2-enamide?
The IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-N-cyclopropyl-N-(2,2-difluoroethyl)prop-2-enamide (CID 72688568) is 3-(3-chloro-1-benzothiophen-2-yl)-N-cyclopropyl-N-(2,2-difluoroethyl)prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-1-benzothiophen-2-yl)-N-cyclopropyl-N-(2,2-difluoroethyl)prop-2-enamide?
The canonical SMILES for 3-(3-chloro-1-benzothiophen-2-yl)-N-cyclopropyl-N-(2,2-difluoroethyl)prop-2-enamide is O=C(C=Cc1sc2ccccc2c1Cl)N(CC(F)F)C1CC1.
What is the InChIKey of 3-(3-chloro-1-benzothiophen-2-yl)-N-cyclopropyl-N-(2,2-difluoroethyl)prop-2-enamide?
The InChIKey is OVHGJAZYLXHVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2NOS/c17-16-11-3-1-2-4-12(11)22-13(16)7-8-15(21)20(9-14(18)19)10-5-6-10/h1-4,7-8,10,14H,5-6,9H2.
What are the key properties of 3-(3-chloro-1-benzothiophen-2-yl)-N-cyclopropyl-N-(2,2-difluoroethyl)prop-2-enamide?
3-(3-chloro-1-benzothiophen-2-yl)-N-cyclopropyl-N-(2,2-difluoroethyl)prop-2-enamide has a molecular weight of 341.81 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1-benzothiophen-2-yl)-N-cyclopropyl-N-(2,2-difluoroethyl)prop-2-enamide is sourced from PubChem (CID 72688568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).