[2-(3-oxo-3-phenylpropyl)sulfanyl-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate

C20H18N2O3S2 — CID 67133928

IUPAC[2-(3-oxo-3-phenylpropyl)sulfanyl-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate
SMILESO=C(NCc1cccs1)Oc1cccnc1SCCC(=O)c1ccccc1
InChIInChI=1S/C20H18N2O3S2/c23-17(15-6-2-1-3-7-15)10-13-27-19-18(9-4-11-21-19)25-20(24)22-14-16-8-5-12-26-16/h1-9,11-12H,10,13-14H2,(H,22,24)
InChIKeyYDXCCFOPYWMVPJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.80
Rot. Bonds8

About [2-(3-oxo-3-phenylpropyl)sulfanyl-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate

[2-(3-oxo-3-phenylpropyl)sulfanyl-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate (PubChem CID 67133928) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [2-(3-oxo-3-phenylpropyl)sulfanyl-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[2-(3-oxo-3-phenylpropyl)sulfanyl-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate
PubChem CID67133928
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Name[2-(3-oxo-3-phenylpropyl)sulfanyl-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate
SMILESO=C(NCc1cccs1)Oc1cccnc1SCCC(=O)c1ccccc1
InChIInChI=1S/C20H18N2O3S2/c23-17(15-6-2-1-3-7-15)10-13-27-19-18(9-4-11-21-19)25-20(24)22-14-16-8-5-12-26-16/h1-9,11-12H,10,13-14H2,(H,22,24)
InChIKeyYDXCCFOPYWMVPJ-UHFFFAOYSA-N
XLogP4.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-oxo-3-phenylpropyl)sulfanyl-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate?
The IUPAC name of [2-(3-oxo-3-phenylpropyl)sulfanyl-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate (CID 67133928) is [2-(3-oxo-3-phenylpropyl)sulfanyl-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate.
What is the SMILES notation for [2-(3-oxo-3-phenylpropyl)sulfanyl-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate?
The canonical SMILES for [2-(3-oxo-3-phenylpropyl)sulfanyl-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate is O=C(NCc1cccs1)Oc1cccnc1SCCC(=O)c1ccccc1.
What is the InChIKey of [2-(3-oxo-3-phenylpropyl)sulfanyl-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate?
The InChIKey is YDXCCFOPYWMVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c23-17(15-6-2-1-3-7-15)10-13-27-19-18(9-4-11-21-19)25-20(24)22-14-16-8-5-12-26-16/h1-9,11-12H,10,13-14H2,(H,22,24).
What are the key properties of [2-(3-oxo-3-phenylpropyl)sulfanyl-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate?
[2-(3-oxo-3-phenylpropyl)sulfanyl-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate has a molecular weight of 398.51 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-oxo-3-phenylpropyl)sulfanyl-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate is sourced from PubChem (CID 67133928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).