but-2-enedioic acid;2-methyl-5-methylsulfanyl-N-[(1-propylpyrrolidin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

C23H32N2O6S — CID 70447624

IUPACbut-2-enedioic acid;2-methyl-5-methylsulfanyl-N-[(1-propylpyrrolidin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCCCN1CCCC1CNC(=O)c1cc(SC)cc2c1OC(C)C2.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H28N2O2S.C4H4O4/c1-4-7-21-8-5-6-15(21)12-20-19(22)17-11-16(24-3)10-14-9-13(2)23-18(14)17;5-3(6)1-2-4(7)8/h10-11,13,15H,4-9,12H2,1-3H3,(H,20,22);1-2H,(H,5,6)(H,7,8)
InChIKeyYWLZSQFIXIUZQS-UHFFFAOYSA-N
MW464.58 g/mol
LogP3.05
Rot. Bonds8

About but-2-enedioic acid;2-methyl-5-methylsulfanyl-N-[(1-propylpyrrolidin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

but-2-enedioic acid;2-methyl-5-methylsulfanyl-N-[(1-propylpyrrolidin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 70447624) has the molecular formula C23H32N2O6S and a molecular weight of 464.58 g/mol. Its IUPAC name is but-2-enedioic acid;2-methyl-5-methylsulfanyl-N-[(1-propylpyrrolidin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Namebut-2-enedioic acid;2-methyl-5-methylsulfanyl-N-[(1-propylpyrrolidin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID70447624
Molecular FormulaC23H32N2O6S
Molecular Weight464.58 g/mol
Exact Mass464.20
IUPAC Namebut-2-enedioic acid;2-methyl-5-methylsulfanyl-N-[(1-propylpyrrolidin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCCCN1CCCC1CNC(=O)c1cc(SC)cc2c1OC(C)C2.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H28N2O2S.C4H4O4/c1-4-7-21-8-5-6-15(21)12-20-19(22)17-11-16(24-3)10-14-9-13(2)23-18(14)17;5-3(6)1-2-4(7)8/h10-11,13,15H,4-9,12H2,1-3H3,(H,20,22);1-2H,(H,5,6)(H,7,8)
InChIKeyYWLZSQFIXIUZQS-UHFFFAOYSA-N
XLogP3.05
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid
CID 67860314
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzamide
CID 47007650
6-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 139693213
N-[[(3S)-2-butyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethyl-5-methylsulfanyl-3H-1-benzofuran-7-carboxamide
CID 139612815
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzamide
CID 47136529
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 51054939
N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-3-(4-methylsulfanylphenyl)benzamide
CID 125155907
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 43411282
5-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 827298
N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 14517235
2,3-dimethoxy-N-[[(2R)-1-propylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
CID 172640676
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(2-fluoroethyl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 10381344

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-methyl-5-methylsulfanyl-N-[(1-propylpyrrolidin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of but-2-enedioic acid;2-methyl-5-methylsulfanyl-N-[(1-propylpyrrolidin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 70447624) is but-2-enedioic acid;2-methyl-5-methylsulfanyl-N-[(1-propylpyrrolidin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for but-2-enedioic acid;2-methyl-5-methylsulfanyl-N-[(1-propylpyrrolidin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for but-2-enedioic acid;2-methyl-5-methylsulfanyl-N-[(1-propylpyrrolidin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide is CCCN1CCCC1CNC(=O)c1cc(SC)cc2c1OC(C)C2.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-methyl-5-methylsulfanyl-N-[(1-propylpyrrolidin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is YWLZSQFIXIUZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S.C4H4O4/c1-4-7-21-8-5-6-15(21)12-20-19(22)17-11-16(24-3)10-14-9-13(2)23-18(14)17;5-3(6)1-2-4(7)8/h10-11,13,15H,4-9,12H2,1-3H3,(H,20,22);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-methyl-5-methylsulfanyl-N-[(1-propylpyrrolidin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
but-2-enedioic acid;2-methyl-5-methylsulfanyl-N-[(1-propylpyrrolidin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 464.58 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-methyl-5-methylsulfanyl-N-[(1-propylpyrrolidin-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 70447624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).