6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide

C25H33N3O2S — CID 143014493

IUPAC6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCN(C)Sc1ccc2c(c1)CCC(C(=O)N(C)C(CN1CCCC1)c1ccccc1)O2
InChIInChI=1S/C25H33N3O2S/c1-26(2)31-21-12-14-23-20(17-21)11-13-24(30-23)25(29)27(3)22(18-28-15-7-8-16-28)19-9-5-4-6-10-19/h4-6,9-10,12,14,17,22,24H,7-8,11,13,15-16,18H2,1-3H3
InChIKeyDMFGOLFXCMYCSQ-UHFFFAOYSA-N
MW439.63 g/mol
LogP4.24
Rot. Bonds7

About 6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide

6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 143014493) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is 6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID143014493
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC Name6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCN(C)Sc1ccc2c(c1)CCC(C(=O)N(C)C(CN1CCCC1)c1ccccc1)O2
InChIInChI=1S/C25H33N3O2S/c1-26(2)31-21-12-14-23-20(17-21)11-13-24(30-23)25(29)27(3)22(18-28-15-7-8-16-28)19-9-5-4-6-10-19/h4-6,9-10,12,14,17,22,24H,7-8,11,13,15-16,18H2,1-3H3
InChIKeyDMFGOLFXCMYCSQ-UHFFFAOYSA-N
XLogP4.24
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide
CID 143014438
6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 143014502
(2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 23567132
N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide
CID 67673330
5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 22177137
N,1-dimethyl-5-oxo-N-[(1S)-1-phenyl-2-piperidin-1-ylethyl]pyrrolidine-3-carboxamide
CID 86268865
ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 143014465
N-methyl-2-phenyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 86268656
N-methyl-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 3298213
2,2,2-trifluoro-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 11779548
N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 143014508
ethane;N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 91275660

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of 6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide (CID 143014493) is 6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for 6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for 6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide is CN(C)Sc1ccc2c(c1)CCC(C(=O)N(C)C(CN1CCCC1)c1ccccc1)O2.
What is the InChIKey of 6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is DMFGOLFXCMYCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-26(2)31-21-12-14-23-20(17-21)11-13-24(30-23)25(29)27(3)22(18-28-15-7-8-16-28)19-9-5-4-6-10-19/h4-6,9-10,12,14,17,22,24H,7-8,11,13,15-16,18H2,1-3H3.
What are the key properties of 6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide?
6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 439.63 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 143014493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).