4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile

C26H18ClFN4O3S — CID 170772247

IUPAC4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile
SMILESCOc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4ccccc24)c(=O)n3CCCC#N)c(Cl)cc1F
InChIInChI=1S/C26H18ClFN4O3S/c1-35-22-10-17(18(27)11-19(22)28)23-12-20-24(36-23)25(33)32(26(34)31(20)9-5-4-8-29)21-14-30-13-15-6-2-3-7-16(15)21/h2-3,6-7,10-14H,4-5,9H2,1H3
InChIKeyOXKCLDVMEVFPNL-UHFFFAOYSA-N
MW520.97 g/mol
LogP5.53
Rot. Bonds6

About 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile

4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile (PubChem CID 170772247) has the molecular formula C26H18ClFN4O3S and a molecular weight of 520.97 g/mol. Its IUPAC name is 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile
PubChem CID170772247
Molecular FormulaC26H18ClFN4O3S
Molecular Weight520.97 g/mol
Exact Mass520.08
IUPAC Name4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile
SMILESCOc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4ccccc24)c(=O)n3CCCC#N)c(Cl)cc1F
InChIInChI=1S/C26H18ClFN4O3S/c1-35-22-10-17(18(27)11-19(22)28)23-12-20-24(36-23)25(33)32(26(34)31(20)9-5-4-8-29)21-14-30-13-15-6-2-3-7-16(15)21/h2-3,6-7,10-14H,4-5,9H2,1H3
InChIKeyOXKCLDVMEVFPNL-UHFFFAOYSA-N
XLogP5.53
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.97
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-Chloro-2-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-4H-9-thia-2,4,5-triaza-fluorene-1,3-dione
CID 10624665
US20240116946, Example 482
CID 171903052
US20240116946, Example 630
CID 171903187
US20240116946, Example 631
CID 171903188
US20240116946, Example 635
CID 171903189
US20240116946, Example 649
CID 171903197
US20240116946, Example 653
CID 171903201
US20240116946, Example 654
CID 171903202
US20240116946, Example 655
CID 171903203
US20240116946, Example 660
CID 171903208
US20240116946, Example 661
CID 171903209
US20240116946, Example 690
CID 171903235

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile?
The IUPAC name of 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile (CID 170772247) is 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile.
What is the SMILES notation for 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile?
The canonical SMILES for 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4ccccc24)c(=O)n3CCCC#N)c(Cl)cc1F.
What is the InChIKey of 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile?
The InChIKey is OXKCLDVMEVFPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4O3S/c1-35-22-10-17(18(27)11-19(22)28)23-12-20-24(36-23)25(33)32(26(34)31(20)9-5-4-8-29)21-14-30-13-15-6-2-3-7-16(15)21/h2-3,6-7,10-14H,4-5,9H2,1H3.
What are the key properties of 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile?
4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile has a molecular weight of 520.97 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile is sourced from PubChem (CID 170772247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).