N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]formamide;buta-1,3-diene;3-[(E)-prop-1-enyl]pyridine

C28H29ClN2O3S — CID 144636862

IUPACN-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]formamide;buta-1,3-diene;3-[(E)-prop-1-enyl]pyridine
SMILESC/C=C/c1cccnc1.C=CC=C.CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC=O)O3)s1
InChIInChI=1S/C16H14ClNO3S.C8H9N.C4H6/c1-9(20)14-2-3-15(22-14)10-4-11-5-12(7-18-8-19)21-16(11)13(17)6-10;1-2-4-8-5-3-6-9-7-8;1-3-4-2/h2-4,6,8,12H,5,7H2,1H3,(H,18,19);2-7H,1H3;3-4H,1-2H2/b;4-2+;
InChIKeyJHCLXNDCXHGOOE-ADXGFCJISA-N
MW509.07 g/mol
LogP6.79
Rot. Bonds7

About N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]formamide;buta-1,3-diene;3-[(E)-prop-1-enyl]pyridine

N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]formamide;buta-1,3-diene;3-[(E)-prop-1-enyl]pyridine (PubChem CID 144636862) has the molecular formula C28H29ClN2O3S and a molecular weight of 509.07 g/mol. Its IUPAC name is N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]formamide;buta-1,3-diene;3-[(E)-prop-1-enyl]pyridine.

Molecular Properties

Compound NameN-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]formamide;buta-1,3-diene;3-[(E)-prop-1-enyl]pyridine
PubChem CID144636862
Molecular FormulaC28H29ClN2O3S
Molecular Weight509.07 g/mol
Exact Mass508.16
IUPAC NameN-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]formamide;buta-1,3-diene;3-[(E)-prop-1-enyl]pyridine
SMILESC/C=C/c1cccnc1.C=CC=C.CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC=O)O3)s1
InChIInChI=1S/C16H14ClNO3S.C8H9N.C4H6/c1-9(20)14-2-3-15(22-14)10-4-11-5-12(7-18-8-19)21-16(11)13(17)6-10;1-2-4-8-5-3-6-9-7-8;1-3-4-2/h2-4,6,8,12H,5,7H2,1H3,(H,18,19);2-7H,1H3;3-4H,1-2H2/b;4-2+;
InChIKeyJHCLXNDCXHGOOE-ADXGFCJISA-N
XLogP6.79
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.07
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]formamide;buta-1,3-diene;3-[(E)-prop-1-enyl]pyridine?
The IUPAC name of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]formamide;buta-1,3-diene;3-[(E)-prop-1-enyl]pyridine (CID 144636862) is N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]formamide;buta-1,3-diene;3-[(E)-prop-1-enyl]pyridine.
What is the SMILES notation for N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]formamide;buta-1,3-diene;3-[(E)-prop-1-enyl]pyridine?
The canonical SMILES for N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]formamide;buta-1,3-diene;3-[(E)-prop-1-enyl]pyridine is C/C=C/c1cccnc1.C=CC=C.CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC=O)O3)s1.
What is the InChIKey of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]formamide;buta-1,3-diene;3-[(E)-prop-1-enyl]pyridine?
The InChIKey is JHCLXNDCXHGOOE-ADXGFCJISA-N. The full InChI is InChI=1S/C16H14ClNO3S.C8H9N.C4H6/c1-9(20)14-2-3-15(22-14)10-4-11-5-12(7-18-8-19)21-16(11)13(17)6-10;1-2-4-8-5-3-6-9-7-8;1-3-4-2/h2-4,6,8,12H,5,7H2,1H3,(H,18,19);2-7H,1H3;3-4H,1-2H2/b;4-2+;.
What are the key properties of N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]formamide;buta-1,3-diene;3-[(E)-prop-1-enyl]pyridine?
N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]formamide;buta-1,3-diene;3-[(E)-prop-1-enyl]pyridine has a molecular weight of 509.07 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]formamide;buta-1,3-diene;3-[(E)-prop-1-enyl]pyridine is sourced from PubChem (CID 144636862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).