1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea

C14H22N2O3S — CID 96527607

IUPAC1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](CO)NC(=O)NC[C@H]1OCCc2sccc21
InChIInChI=1S/C14H22N2O3S/c1-9(2)11(8-17)16-14(18)15-7-12-10-4-6-20-13(10)3-5-19-12/h4,6,9,11-12,17H,3,5,7-8H2,1-2H3,(H2,15,16,18)/t11-,12-/m1/s1
InChIKeyNITQGTUXEZHZHN-VXGBXAGGSA-N
MW298.41 g/mol
LogP1.68
Rot. Bonds5

About 1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea

1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea (PubChem CID 96527607) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
PubChem CID96527607
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](CO)NC(=O)NC[C@H]1OCCc2sccc21
InChIInChI=1S/C14H22N2O3S/c1-9(2)11(8-17)16-14(18)15-7-12-10-4-6-20-13(10)3-5-19-12/h4,6,9,11-12,17H,3,5,7-8H2,1-2H3,(H2,15,16,18)/t11-,12-/m1/s1
InChIKeyNITQGTUXEZHZHN-VXGBXAGGSA-N
XLogP1.68
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The IUPAC name of 1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea (CID 96527607) is 1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea is CC(C)[C@@H](CO)NC(=O)NC[C@H]1OCCc2sccc21.
What is the InChIKey of 1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The InChIKey is NITQGTUXEZHZHN-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-9(2)11(8-17)16-14(18)15-7-12-10-4-6-20-13(10)3-5-19-12/h4,6,9,11-12,17H,3,5,7-8H2,1-2H3,(H2,15,16,18)/t11-,12-/m1/s1.
What are the key properties of 1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea has a molecular weight of 298.41 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea is sourced from PubChem (CID 96527607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).