(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide

C30H27ClN2O3S — CID 90190945

IUPAC(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2cc(C)n(-c4ccccc4)c2C)O3)s1
InChIInChI=1S/C30H27ClN2O3S/c1-18-13-21(19(2)33(18)24-7-5-4-6-8-24)9-12-29(35)32-17-25-15-23-14-22(16-26(31)30(23)36-25)28-11-10-27(37-28)20(3)34/h4-14,16,25H,15,17H2,1-3H3,(H,32,35)/b12-9+
InChIKeyQWPXGWSWMYZBPS-FMIVXFBMSA-N
MW531.08 g/mol
LogP6.81
Rot. Bonds7

About (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide

(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide (PubChem CID 90190945) has the molecular formula C30H27ClN2O3S and a molecular weight of 531.08 g/mol. Its IUPAC name is (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
PubChem CID90190945
Molecular FormulaC30H27ClN2O3S
Molecular Weight531.08 g/mol
Exact Mass530.14
IUPAC Name(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2cc(C)n(-c4ccccc4)c2C)O3)s1
InChIInChI=1S/C30H27ClN2O3S/c1-18-13-21(19(2)33(18)24-7-5-4-6-8-24)9-12-29(35)32-17-25-15-23-14-22(16-26(31)30(23)36-25)28-11-10-27(37-28)20(3)34/h4-14,16,25H,15,17H2,1-3H3,(H,32,35)/b12-9+
InChIKeyQWPXGWSWMYZBPS-FMIVXFBMSA-N
XLogP6.81
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.08
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide (CID 90190945) is (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2cc(C)n(-c4ccccc4)c2C)O3)s1.
What is the InChIKey of (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide?
The InChIKey is QWPXGWSWMYZBPS-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H27ClN2O3S/c1-18-13-21(19(2)33(18)24-7-5-4-6-8-24)9-12-29(35)32-17-25-15-23-14-22(16-26(31)30(23)36-25)28-11-10-27(37-28)20(3)34/h4-14,16,25H,15,17H2,1-3H3,(H,32,35)/b12-9+.
What are the key properties of (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide?
(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide has a molecular weight of 531.08 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 90190945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).