5-[3-chloro-2-[1-(cyanomethyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile

C29H17ClN6O2S — CID 171903226

About 5-[3-chloro-2-[1-(cyanomethyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile

5-[3-chloro-2-[1-(cyanomethyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 171903226) has the molecular formula C29H17ClN6O2S and a molecular weight of 549.02 g/mol. Its IUPAC name is 5-[3-chloro-2-[1-(cyanomethyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-chloro-2-[1-(cyanomethyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile
• PubChem CID: 171903226
• Molecular Formula: C29H17ClN6O2S
• Molecular Weight: 549.02 g/mol
• Exact Mass: 548.08
• IUPAC Name: 5-[3-chloro-2-[1-(cyanomethyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile
• SMILES: N#CCN1C(=O)N(c2cncc3ccccc23)C(=O)C2SC(c3c(Cl)cccc3-c3cncc(C#N)c3)=CC21
• InChI: InChI=1S/C29H17ClN6O2S/c30-22-7-3-6-21(19-10-17(12-32)13-33-15-19)26(22)25-11-23-27(39-25)28(37)36(29(38)35(23)9-8-31)24-16-34-14-18-4-1-2-5-20(18)24/h1-7,10-11,13-16,23,27H,9H2
• InChIKey: RMANQUVUMYECHZ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 113.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.02
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-[1-(cyanomethyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[3-chloro-2-[1-(cyanomethyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile (CID 171903226) is 5-[3-chloro-2-[1-(cyanomethyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[3-chloro-2-[1-(cyanomethyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[3-chloro-2-[1-(cyanomethyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile is N#CCN1C(=O)N(c2cncc3ccccc23)C(=O)C2SC(c3c(Cl)cccc3-c3cncc(C#N)c3)=CC21.

What is the InChIKey of 5-[3-chloro-2-[1-(cyanomethyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile?

The InChIKey is RMANQUVUMYECHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClN6O2S/c30-22-7-3-6-21(19-10-17(12-32)13-33-15-19)26(22)25-11-23-27(39-25)28(37)36(29(38)35(23)9-8-31)24-16-34-14-18-4-1-2-5-20(18)24/h1-7,10-11,13-16,23,27H,9H2.

What are the key properties of 5-[3-chloro-2-[1-(cyanomethyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile?

5-[3-chloro-2-[1-(cyanomethyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile has a molecular weight of 549.02 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-2-[1-(cyanomethyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 171903226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).