2-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinatoamino]thiophene

C16H19N2O3S2- — CID 68822740

IUPAC2-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinatoamino]thiophene
SMILESCCN(CC)C(=O)c1cccc(CN(c2cccs2)S(=O)[O-])c1
InChIInChI=1S/C16H20N2O3S2/c1-3-17(4-2)16(19)14-8-5-7-13(11-14)12-18(23(20)21)15-9-6-10-22-15/h5-11H,3-4,12H2,1-2H3,(H,20,21)/p-1
InChIKeySLWNGOCHBAWSIQ-UHFFFAOYSA-M
MW351.47 g/mol
LogP3.03
Rot. Bonds7

About 2-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinatoamino]thiophene

2-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinatoamino]thiophene (PubChem CID 68822740) has the molecular formula C16H19N2O3S2- and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinatoamino]thiophene.

Molecular Properties

Compound Name2-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinatoamino]thiophene
PubChem CID68822740
Molecular FormulaC16H19N2O3S2-
Molecular Weight351.47 g/mol
Exact Mass351.08
IUPAC Name2-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinatoamino]thiophene
SMILESCCN(CC)C(=O)c1cccc(CN(c2cccs2)S(=O)[O-])c1
InChIInChI=1S/C16H20N2O3S2/c1-3-17(4-2)16(19)14-8-5-7-13(11-14)12-18(23(20)21)15-9-6-10-22-15/h5-11H,3-4,12H2,1-2H3,(H,20,21)/p-1
InChIKeySLWNGOCHBAWSIQ-UHFFFAOYSA-M
XLogP3.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-(methylsulfonylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 78811486
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
3-amino-N-ethyl-N-(thiophen-2-ylmethyl)benzamide
CID 60940215
5-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinoamino]-2-phenoxypyridine
CID 68822014
N,N-diethyl-4-thiophen-2-ylbenzamide
CID 4730824
3-[benzyl(ethyl)carbamoyl]benzoic acid
CID 43452784
N,N-diethylthiophene-2-carboxamide
CID 962897
N-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide
CID 76904150
N,N-diethyl-3-(1,3-thiazol-2-yl)benzamide
CID 110372127
N-benzyl-3-(cyanomethyl)-N-ethylbenzamide
CID 78884014
3-amino-N-ethyl-N-[(3-methylphenyl)methyl]benzamide
CID 60939211
CID 69259223
CID 69259223

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinatoamino]thiophene?
The IUPAC name of 2-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinatoamino]thiophene (CID 68822740) is 2-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinatoamino]thiophene.
What is the SMILES notation for 2-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinatoamino]thiophene?
The canonical SMILES for 2-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinatoamino]thiophene is CCN(CC)C(=O)c1cccc(CN(c2cccs2)S(=O)[O-])c1.
What is the InChIKey of 2-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinatoamino]thiophene?
The InChIKey is SLWNGOCHBAWSIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20N2O3S2/c1-3-17(4-2)16(19)14-8-5-7-13(11-14)12-18(23(20)21)15-9-6-10-22-15/h5-11H,3-4,12H2,1-2H3,(H,20,21)/p-1.
What are the key properties of 2-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinatoamino]thiophene?
2-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinatoamino]thiophene has a molecular weight of 351.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinatoamino]thiophene is sourced from PubChem (CID 68822740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).