4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

C20H22N5OPS2 — CID 11864953

IUPAC4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1[P@@](=S)(N1CCOCC1)N(C)C(c1cccs1)=N2
InChIInChI=1S/C20H22N5OPS2/c1-15-18-20(25(22-15)16-7-4-3-5-8-16)21-19(17-9-6-14-29-17)23(2)27(18,28)24-10-12-26-13-11-24/h3-9,14H,10-13H2,1-2H3/t27-/m0/s1
InChIKeyOFSSQODBKLZYRR-MHZLTWQESA-N
MW443.54 g/mol
LogP3.53
Rot. Bonds3

About 4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (PubChem CID 11864953) has the molecular formula C20H22N5OPS2 and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

Molecular Properties

Compound Name4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
PubChem CID11864953
Molecular FormulaC20H22N5OPS2
Molecular Weight443.54 g/mol
Exact Mass443.10
IUPAC Name4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1[P@@](=S)(N1CCOCC1)N(C)C(c1cccs1)=N2
InChIInChI=1S/C20H22N5OPS2/c1-15-18-20(25(22-15)16-7-4-3-5-8-16)21-19(17-9-6-14-29-17)23(2)27(18,28)24-10-12-26-13-11-24/h3-9,14H,10-13H2,1-2H3/t27-/m0/s1
InChIKeyOFSSQODBKLZYRR-MHZLTWQESA-N
XLogP3.53
TPSA45.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The IUPAC name of 4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (CID 11864953) is 4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.
What is the SMILES notation for 4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The canonical SMILES for 4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is Cc1nn(-c2ccccc2)c2c1[P@@](=S)(N1CCOCC1)N(C)C(c1cccs1)=N2.
What is the InChIKey of 4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The InChIKey is OFSSQODBKLZYRR-MHZLTWQESA-N. The full InChI is InChI=1S/C20H22N5OPS2/c1-15-18-20(25(22-15)16-7-4-3-5-8-16)21-19(17-9-6-14-29-17)23(2)27(18,28)24-10-12-26-13-11-24/h3-9,14H,10-13H2,1-2H3/t27-/m0/s1.
What are the key properties of 4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine has a molecular weight of 443.54 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is sourced from PubChem (CID 11864953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).