3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide

C26H32N2O3S — CID 70143434

IUPAC3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
SMILESCCCN(CCC)CCOc1cc(NC(=O)C=Cc2cc3ccccc3s2)ccc1OC
InChIInChI=1S/C26H32N2O3S/c1-4-14-28(15-5-2)16-17-31-24-19-21(10-12-23(24)30-3)27-26(29)13-11-22-18-20-8-6-7-9-25(20)32-22/h6-13,18-19H,4-5,14-17H2,1-3H3,(H,27,29)
InChIKeyRECRIYWOURFKFI-UHFFFAOYSA-N
MW452.62 g/mol
LogP6.06
Rot. Bonds12

About 3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide

3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide (PubChem CID 70143434) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
PubChem CID70143434
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
SMILESCCCN(CCC)CCOc1cc(NC(=O)C=Cc2cc3ccccc3s2)ccc1OC
InChIInChI=1S/C26H32N2O3S/c1-4-14-28(15-5-2)16-17-31-24-19-21(10-12-23(24)30-3)27-26(29)13-11-22-18-20-8-6-7-9-25(20)32-22/h6-13,18-19H,4-5,14-17H2,1-3H3,(H,27,29)
InChIKeyRECRIYWOURFKFI-UHFFFAOYSA-N
XLogP6.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70144077
3-(2,4-dichlorophenyl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70143968
N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70147305
N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70145793
N-[3-[3-(dipropylamino)propoxy]-4-methoxyphenyl]-3-(4-propylphenyl)prop-2-enamide
CID 70145513
(E)-3-(2,5-dimethoxyphenyl)-N-(3,4-dipropoxyphenyl)prop-2-enamide
CID 7924138
3-(3-methoxy-4-propoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 3440540
3-(1H-indazol-3-yl)-N-[3-methoxy-4-[2-[methyl(propyl)amino]ethoxy]phenyl]prop-2-enamide
CID 68954689
3-(3-methoxy-4-pentoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 4094107
(E)-N-[3-[2-[cyclohexyl(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide
CID 70148826
(E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70143460
(E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-(1H-indol-6-yl)prop-2-enamide
CID 70144749

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of 3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide (CID 70143434) is 3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide is CCCN(CCC)CCOc1cc(NC(=O)C=Cc2cc3ccccc3s2)ccc1OC.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is RECRIYWOURFKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-4-14-28(15-5-2)16-17-31-24-19-21(10-12-23(24)30-3)27-26(29)13-11-22-18-20-8-6-7-9-25(20)32-22/h6-13,18-19H,4-5,14-17H2,1-3H3,(H,27,29).
What are the key properties of 3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?
3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 452.62 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 70143434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).