(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide

C19H14ClF2NO3S — CID 18275311

IUPAC(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2sc3ccccc3c2Cl)cc1OC(F)F
InChIInChI=1S/C19H14ClF2NO3S/c1-25-13-7-6-11(10-14(13)26-19(21)22)23-17(24)9-8-16-18(20)12-4-2-3-5-15(12)27-16/h2-10,19H,1H3,(H,23,24)/b9-8+
InChIKeyIEOAGRLKVMCSSI-CMDGGOBGSA-N
MW409.84 g/mol
LogP5.82
Rot. Bonds6

About (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide

(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide (PubChem CID 18275311) has the molecular formula C19H14ClF2NO3S and a molecular weight of 409.84 g/mol. Its IUPAC name is (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
PubChem CID18275311
Molecular FormulaC19H14ClF2NO3S
Molecular Weight409.84 g/mol
Exact Mass409.04
IUPAC Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2sc3ccccc3c2Cl)cc1OC(F)F
InChIInChI=1S/C19H14ClF2NO3S/c1-25-13-7-6-11(10-14(13)26-19(21)22)23-17(24)9-8-16-18(20)12-4-2-3-5-15(12)27-16/h2-10,19H,1H3,(H,23,24)/b9-8+
InChIKeyIEOAGRLKVMCSSI-CMDGGOBGSA-N
XLogP5.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.84
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 55615883
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
CID 38083520
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide
CID 98915049
(E)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 46530562
(2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 38084227
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 42941670
3-chloro-N-[3-(difluoromethoxy)-4-methoxyphenyl]benzamide
CID 38082386
(E)-N-(3-chloro-4-methylphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 2371149
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
CID 46633180
(E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9192215
N-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 139018845
N-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methylindole-3-carboxamide
CID 46530558

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide (CID 18275311) is (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide is COc1ccc(NC(=O)/C=C/c2sc3ccccc3c2Cl)cc1OC(F)F.
What is the InChIKey of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide?
The InChIKey is IEOAGRLKVMCSSI-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H14ClF2NO3S/c1-25-13-7-6-11(10-14(13)26-19(21)22)23-17(24)9-8-16-18(20)12-4-2-3-5-15(12)27-16/h2-10,19H,1H3,(H,23,24)/b9-8+.
What are the key properties of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide?
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide has a molecular weight of 409.84 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 18275311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).