(1-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate

C22H23N3O4S — CID 69155636

IUPAC(1-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate
SMILESC[C@@H](NC(=O)Oc1nn(Cc2ccccc2)c2c1CS(=O)(=O)CC2)c1ccccc1
InChIInChI=1S/C22H23N3O4S/c1-16(18-10-6-3-7-11-18)23-22(26)29-21-19-15-30(27,28)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
InChIKeyHWKLKDVOGWSYKR-MRXNPFEDSA-N
MW425.51 g/mol
LogP3.25
Rot. Bonds5

About (1-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate

(1-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate (PubChem CID 69155636) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is (1-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate.

Molecular Properties

Compound Name(1-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate
PubChem CID69155636
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name(1-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate
SMILESC[C@@H](NC(=O)Oc1nn(Cc2ccccc2)c2c1CS(=O)(=O)CC2)c1ccccc1
InChIInChI=1S/C22H23N3O4S/c1-16(18-10-6-3-7-11-18)23-22(26)29-21-19-15-30(27,28)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
InChIKeyHWKLKDVOGWSYKR-MRXNPFEDSA-N
XLogP3.25
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate?
The IUPAC name of (1-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate (CID 69155636) is (1-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate.
What is the SMILES notation for (1-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate?
The canonical SMILES for (1-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate is C[C@@H](NC(=O)Oc1nn(Cc2ccccc2)c2c1CS(=O)(=O)CC2)c1ccccc1.
What is the InChIKey of (1-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate?
The InChIKey is HWKLKDVOGWSYKR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-16(18-10-6-3-7-11-18)23-22(26)29-21-19-15-30(27,28)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-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate?
(1-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate has a molecular weight of 425.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate is sourced from PubChem (CID 69155636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).