N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide

C21H19NO2S2 — CID 7993088

IUPACN-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide
SMILESO=C(NCCSCc1cccs1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H19NO2S2/c23-21(22-11-13-25-14-15-6-5-12-26-15)20-16-7-1-3-9-18(16)24-19-10-4-2-8-17(19)20/h1-10,12,20H,11,13-14H2,(H,22,23)
InChIKeyOSGZLJAODWTQFT-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.04
Rot. Bonds6

About N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide

N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide (PubChem CID 7993088) has the molecular formula C21H19NO2S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide
PubChem CID7993088
Molecular FormulaC21H19NO2S2
Molecular Weight381.52 g/mol
Exact Mass381.09
IUPAC NameN-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide
SMILESO=C(NCCSCc1cccs1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H19NO2S2/c23-21(22-11-13-25-14-15-6-5-12-26-15)20-16-7-1-3-9-18(16)24-19-10-4-2-8-17(19)20/h1-10,12,20H,11,13-14H2,(H,22,23)
InChIKeyOSGZLJAODWTQFT-UHFFFAOYSA-N
XLogP5.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
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-(thiophen-2-ylmethyl)pyrazol-3-yl]-9H-xanthene-9-carboxamide
CID 8911670
2-(furan-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]cyclopropane-1-carboxamide
CID 47450038
5-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 46516732
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate
CID 8870731
4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 46684444
1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 47030902
N-(3-cyclopropyl-3-hydroxypropyl)-9H-xanthene-9-carboxamide
CID 71787480
N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9H-xanthene-9-carboxamide
CID 4783938
2,5-dichloro-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 46819854
3-(cyclopropanecarbonylamino)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]naphthalene-2-carboxamide
CID 24595739
N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide
CID 5112519
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-chlorobenzoate
CID 8860321

Frequently Asked Questions

What is the IUPAC name of N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide (CID 7993088) is N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide is O=C(NCCSCc1cccs1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide?
The InChIKey is OSGZLJAODWTQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S2/c23-21(22-11-13-25-14-15-6-5-12-26-15)20-16-7-1-3-9-18(16)24-19-10-4-2-8-17(19)20/h1-10,12,20H,11,13-14H2,(H,22,23).
What are the key properties of N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide?
N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 7993088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).