(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate

C22H23N3O2S — CID 69155793

IUPAC(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate
SMILESC[C@@H](NC(=O)Oc1nn(Cc2ccccc2)c2c1CSCC2)c1ccccc1
InChIInChI=1S/C22H23N3O2S/c1-16(18-10-6-3-7-11-18)23-22(26)27-21-19-15-28-13-12-20(19)25(24-21)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3,(H,23,26)/t16-/m1/s1
InChIKeyWBIXDGYKTICEBS-MRXNPFEDSA-N
MW393.51 g/mol
LogP4.57
Rot. Bonds5

About (1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate

(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate (PubChem CID 69155793) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is (1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate.

Molecular Properties

Compound Name(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate
PubChem CID69155793
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate
SMILESC[C@@H](NC(=O)Oc1nn(Cc2ccccc2)c2c1CSCC2)c1ccccc1
InChIInChI=1S/C22H23N3O2S/c1-16(18-10-6-3-7-11-18)23-22(26)27-21-19-15-28-13-12-20(19)25(24-21)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3,(H,23,26)/t16-/m1/s1
InChIKeyWBIXDGYKTICEBS-MRXNPFEDSA-N
XLogP4.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate?
The IUPAC name of (1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate (CID 69155793) is (1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate.
What is the SMILES notation for (1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate?
The canonical SMILES for (1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate is C[C@@H](NC(=O)Oc1nn(Cc2ccccc2)c2c1CSCC2)c1ccccc1.
What is the InChIKey of (1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate?
The InChIKey is WBIXDGYKTICEBS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-16(18-10-6-3-7-11-18)23-22(26)27-21-19-15-28-13-12-20(19)25(24-21)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3,(H,23,26)/t16-/m1/s1.
What are the key properties of (1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate?
(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate has a molecular weight of 393.51 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate is sourced from PubChem (CID 69155793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).