2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile

C28H22ClFN4O3S — CID 171903209

About 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile

2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile (PubChem CID 171903209) has the molecular formula C28H22ClFN4O3S and a molecular weight of 549.03 g/mol. Its IUPAC name is 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile
• PubChem CID: 171903209
• Molecular Formula: C28H22ClFN4O3S
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.11
• IUPAC Name: 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccccc24)C(=O)N3CC2(CC#N)CC2)c(Cl)cc1F
• InChI: InChI=1S/C28H22ClFN4O3S/c1-37-23-10-18(19(29)11-20(23)30)24-12-21-25(38-24)26(35)34(22-14-32-13-16-4-2-3-5-17(16)22)27(36)33(21)15-28(6-7-28)8-9-31/h2-5,10-14,21,25H,6-8,15H2,1H3
• InChIKey: HOHNGLDBMIFJNW-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 86.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile?

The IUPAC name of 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile (CID 171903209) is 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile.

What is the SMILES notation for 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile?

The canonical SMILES for 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccccc24)C(=O)N3CC2(CC#N)CC2)c(Cl)cc1F.

What is the InChIKey of 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile?

The InChIKey is HOHNGLDBMIFJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O3S/c1-37-23-10-18(19(29)11-20(23)30)24-12-21-25(38-24)26(35)34(22-14-32-13-16-4-2-3-5-17(16)22)27(36)33(21)15-28(6-7-28)8-9-31/h2-5,10-14,21,25H,6-8,15H2,1H3.

What are the key properties of 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile?

2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile has a molecular weight of 549.03 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 171903209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).