N-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide

C18H22N2O2S2 — CID 27882717

IUPACN-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide
SMILESCc1ccc(CSCCNC(=O)CCNC(=O)c2cccs2)cc1
InChIInChI=1S/C18H22N2O2S2/c1-14-4-6-15(7-5-14)13-23-12-10-19-17(21)8-9-20-18(22)16-3-2-11-24-16/h2-7,11H,8-10,12-13H2,1H3,(H,19,21)(H,20,22)
InChIKeyJWRIPECBEPXOCS-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.23
Rot. Bonds9

About N-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide

N-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 27882717) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide
PubChem CID27882717
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC NameN-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide
SMILESCc1ccc(CSCCNC(=O)CCNC(=O)c2cccs2)cc1
InChIInChI=1S/C18H22N2O2S2/c1-14-4-6-15(7-5-14)13-23-12-10-19-17(21)8-9-20-18(22)16-3-2-11-24-16/h2-7,11H,8-10,12-13H2,1H3,(H,19,21)(H,20,22)
InChIKeyJWRIPECBEPXOCS-UHFFFAOYSA-N
XLogP3.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 8743244
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide
CID 38016538
N-[3-[[(4-methylphenyl)-phenylmethyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 51184874
(E)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 27708228
3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 100588605
3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 55379953
N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 8749612
5-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 46516732
N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497031
2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid
CID 104682695
2-(2-chloro-6-fluorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 32964688
N-[3-(4-acetamidoanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 27648785

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide (CID 27882717) is N-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide is Cc1ccc(CSCCNC(=O)CCNC(=O)c2cccs2)cc1.
What is the InChIKey of N-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is JWRIPECBEPXOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-14-4-6-15(7-5-14)13-23-12-10-19-17(21)8-9-20-18(22)16-3-2-11-24-16/h2-7,11H,8-10,12-13H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide?
N-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 362.52 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 27882717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).