N-[2-(4-methylsulfanylphenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide

C15H16N2O3S3 — CID 11957230

IUPACN-[2-(4-methylsulfanylphenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide
SMILESCSc1ccc(CCNC(=O)CSc2ccsc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O3S3/c1-21-12-4-2-11(3-5-12)6-8-16-14(18)10-23-13-7-9-22-15(13)17(19)20/h2-5,7,9H,6,8,10H2,1H3,(H,16,18)
InChIKeyMEGMQDFMBSYSKR-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.83
Rot. Bonds8

About N-[2-(4-methylsulfanylphenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide

N-[2-(4-methylsulfanylphenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide (PubChem CID 11957230) has the molecular formula C15H16N2O3S3 and a molecular weight of 368.51 g/mol. Its IUPAC name is N-[2-(4-methylsulfanylphenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfanylphenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide
PubChem CID11957230
Molecular FormulaC15H16N2O3S3
Molecular Weight368.51 g/mol
Exact Mass368.03
IUPAC NameN-[2-(4-methylsulfanylphenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide
SMILESCSc1ccc(CCNC(=O)CSc2ccsc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O3S3/c1-21-12-4-2-11(3-5-12)6-8-16-14(18)10-23-13-7-9-22-15(13)17(19)20/h2-5,7,9H,6,8,10H2,1H3,(H,16,18)
InChIKeyMEGMQDFMBSYSKR-UHFFFAOYSA-N
XLogP3.83
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylbenzyl)-2-[(2-nitrothien-3-yl)thio]acetamide
CID 4232715
3-(4-nitrophenyl)-N-(2-thienylmethyl)acrylamide
CID 897305
N-[2-(4-Chlorophenyl)ethyl]-2-[(2-nitrothiophen-3-YL)sulfanyl]propanamide
CID 9550376
2-[(2-Nitrothiophen-3-YL)sulfanyl]-N-(1-phenylbutan-2-YL)acetamide
CID 9551175
2-[(2-Nitrothiophen-3-YL)sulfanyl]-N-(2-phenylethyl)acetamide
CID 9551176
N-(2-methylphenyl)-2-[(2-nitrothien-3-yl)thio]acetamide
CID 12004849
N-benzyl-2-[(2-nitrothien-3-yl)thio]acetamide
CID 4232716
N-[2-(4-Chlorophenyl)ethyl]-2-[(2-nitrothiophen-3-YL)sulfanyl]acetamide
CID 11957259
N-(2-ethylphenyl)-2-[(2-nitrothien-3-yl)thio]acetamide
CID 12005040
2-[(2-Nitrothiophen-3-YL)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 16195466
(E)-N-benzyl-3-(5-nitrothiophen-2-yl)acrylamide
CID 44389986
N-benzyl-2-[(2-nitrothien-3-yl)thio]propanamide
CID 16195451

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide (CID 11957230) is N-[2-(4-methylsulfanylphenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(4-methylsulfanylphenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(4-methylsulfanylphenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide is CSc1ccc(CCNC(=O)CSc2ccsc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-methylsulfanylphenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The InChIKey is MEGMQDFMBSYSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S3/c1-21-12-4-2-11(3-5-12)6-8-16-14(18)10-23-13-7-9-22-15(13)17(19)20/h2-5,7,9H,6,8,10H2,1H3,(H,16,18).
What are the key properties of N-[2-(4-methylsulfanylphenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
N-[2-(4-methylsulfanylphenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide has a molecular weight of 368.51 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfanylphenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide is sourced from PubChem (CID 11957230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).