5-[3-(dimethylamino)-1-phenylpropoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide;methanethiol

C26H33N3O4S — CID 163379658

IUPAC5-[3-(dimethylamino)-1-phenylpropoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide;methanethiol
SMILESCS.Cc1oc2ccc(OC(CCN(C)C)c3ccccc3)cc2c1C(=O)NC1CCNC1=O
InChIInChI=1S/C25H29N3O4.CH4S/c1-16-23(25(30)27-20-11-13-26-24(20)29)19-15-18(9-10-22(19)31-16)32-21(12-14-28(2)3)17-7-5-4-6-8-17;1-2/h4-10,15,20-21H,11-14H2,1-3H3,(H,26,29)(H,27,30);2H,1H3
InChIKeyYKIPGRFQACECTH-UHFFFAOYSA-N
MW483.63 g/mol
LogP3.98
Rot. Bonds8

About 5-[3-(dimethylamino)-1-phenylpropoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide;methanethiol

5-[3-(dimethylamino)-1-phenylpropoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide;methanethiol (PubChem CID 163379658) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 5-[3-(dimethylamino)-1-phenylpropoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide;methanethiol.

Molecular Properties

Compound Name5-[3-(dimethylamino)-1-phenylpropoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide;methanethiol
PubChem CID163379658
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name5-[3-(dimethylamino)-1-phenylpropoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide;methanethiol
SMILESCS.Cc1oc2ccc(OC(CCN(C)C)c3ccccc3)cc2c1C(=O)NC1CCNC1=O
InChIInChI=1S/C25H29N3O4.CH4S/c1-16-23(25(30)27-20-11-13-26-24(20)29)19-15-18(9-10-22(19)31-16)32-21(12-14-28(2)3)17-7-5-4-6-8-17;1-2/h4-10,15,20-21H,11-14H2,1-3H3,(H,26,29)(H,27,30);2H,1H3
InChIKeyYKIPGRFQACECTH-UHFFFAOYSA-N
XLogP3.98
TPSA83.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)methoxy]-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide
CID 163380265
N-[4-(hydroxymethyl)oxan-4-yl]-5-(2-hydroxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide
CID 163379368
N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379323
2-methyl-N-[(3S)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]propoxy]-1-benzofuran-3-carboxamide
CID 163379675
2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-(5-oxo-1,4-oxazepan-6-yl)-1-benzofuran-3-carboxamide
CID 163380921
N-(3-hydroxy-3-phenylpropyl)-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 111471937
N-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine
CID 163379422
2-methyl-N-(oxetan-3-yl)-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379359
ethanol;methylazanide;2-methyl-5-phenylmethoxy-N-pyrrolidin-3-yl-1-benzofuran-3-carboxamide;uranium
CID 163379362
5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 801057
N-cyclohexyl-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 1130073
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 94029246

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)-1-phenylpropoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide;methanethiol?
The IUPAC name of 5-[3-(dimethylamino)-1-phenylpropoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide;methanethiol (CID 163379658) is 5-[3-(dimethylamino)-1-phenylpropoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide;methanethiol.
What is the SMILES notation for 5-[3-(dimethylamino)-1-phenylpropoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide;methanethiol?
The canonical SMILES for 5-[3-(dimethylamino)-1-phenylpropoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide;methanethiol is CS.Cc1oc2ccc(OC(CCN(C)C)c3ccccc3)cc2c1C(=O)NC1CCNC1=O.
What is the InChIKey of 5-[3-(dimethylamino)-1-phenylpropoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide;methanethiol?
The InChIKey is YKIPGRFQACECTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4.CH4S/c1-16-23(25(30)27-20-11-13-26-24(20)29)19-15-18(9-10-22(19)31-16)32-21(12-14-28(2)3)17-7-5-4-6-8-17;1-2/h4-10,15,20-21H,11-14H2,1-3H3,(H,26,29)(H,27,30);2H,1H3.
What are the key properties of 5-[3-(dimethylamino)-1-phenylpropoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide;methanethiol?
5-[3-(dimethylamino)-1-phenylpropoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide;methanethiol has a molecular weight of 483.63 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)-1-phenylpropoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide;methanethiol is sourced from PubChem (CID 163379658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).