2-methoxy-6-[5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl]benzonitrile

C19H20N4O3S — CID 178131647

IUPAC2-methoxy-6-[5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl]benzonitrile
SMILESCOC[C@@H]1C[C@@H](N2Cc3nc(-c4cccc(OC)c4C#N)sc3C2=O)CN1
InChIInChI=1S/C19H20N4O3S/c1-25-10-11-6-12(8-21-11)23-9-15-17(19(23)24)27-18(22-15)13-4-3-5-16(26-2)14(13)7-20/h3-5,11-12,21H,6,8-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyPSSZOOVBPIIPOP-NWDGAFQWSA-N
MW384.46 g/mol
LogP2.02
Rot. Bonds5

About 2-methoxy-6-[5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl]benzonitrile

2-methoxy-6-[5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl]benzonitrile (PubChem CID 178131647) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-methoxy-6-[5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-6-[5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl]benzonitrile
PubChem CID178131647
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name2-methoxy-6-[5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl]benzonitrile
SMILESCOC[C@@H]1C[C@@H](N2Cc3nc(-c4cccc(OC)c4C#N)sc3C2=O)CN1
InChIInChI=1S/C19H20N4O3S/c1-25-10-11-6-12(8-21-11)23-9-15-17(19(23)24)27-18(22-15)13-4-3-5-16(26-2)14(13)7-20/h3-5,11-12,21H,6,8-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyPSSZOOVBPIIPOP-NWDGAFQWSA-N
XLogP2.02
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl]benzonitrile?
The IUPAC name of 2-methoxy-6-[5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl]benzonitrile (CID 178131647) is 2-methoxy-6-[5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl]benzonitrile.
What is the SMILES notation for 2-methoxy-6-[5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl]benzonitrile?
The canonical SMILES for 2-methoxy-6-[5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl]benzonitrile is COC[C@@H]1C[C@@H](N2Cc3nc(-c4cccc(OC)c4C#N)sc3C2=O)CN1.
What is the InChIKey of 2-methoxy-6-[5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl]benzonitrile?
The InChIKey is PSSZOOVBPIIPOP-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-25-10-11-6-12(8-21-11)23-9-15-17(19(23)24)27-18(22-15)13-4-3-5-16(26-2)14(13)7-20/h3-5,11-12,21H,6,8-10H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 2-methoxy-6-[5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl]benzonitrile?
2-methoxy-6-[5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl]benzonitrile has a molecular weight of 384.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[5-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl]benzonitrile is sourced from PubChem (CID 178131647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).