1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea

C14H22N2O2S — CID 84586282

IUPAC1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](CO)NC(=O)NCc1cc2c(s1)CCC2
InChIInChI=1S/C14H22N2O2S/c1-9(2)12(8-17)16-14(18)15-7-11-6-10-4-3-5-13(10)19-11/h6,9,12,17H,3-5,7-8H2,1-2H3,(H2,15,16,18)/t12-/m1/s1
InChIKeyPQDCSSGNVHKHAX-GFCCVEGCSA-N
MW282.41 g/mol
LogP2.05
Rot. Bonds5

About 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea

1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea (PubChem CID 84586282) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
PubChem CID84586282
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](CO)NC(=O)NCc1cc2c(s1)CCC2
InChIInChI=1S/C14H22N2O2S/c1-9(2)12(8-17)16-14(18)15-7-11-6-10-4-3-5-13(10)19-11/h6,9,12,17H,3-5,7-8H2,1-2H3,(H2,15,16,18)/t12-/m1/s1
InChIKeyPQDCSSGNVHKHAX-GFCCVEGCSA-N
XLogP2.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The IUPAC name of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea (CID 84586282) is 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea is CC(C)[C@@H](CO)NC(=O)NCc1cc2c(s1)CCC2.
What is the InChIKey of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The InChIKey is PQDCSSGNVHKHAX-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-9(2)12(8-17)16-14(18)15-7-11-6-10-4-3-5-13(10)19-11/h6,9,12,17H,3-5,7-8H2,1-2H3,(H2,15,16,18)/t12-/m1/s1.
What are the key properties of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea has a molecular weight of 282.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea is sourced from PubChem (CID 84586282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).