3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C24H18ClFN4O3S — CID 170772209

IUPAC3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCOc1cc(-c2cc3c(s2)c(=O)n(-c2cncc(C4CC4)c2)c(=O)n3CCC#N)c(Cl)cc1F
InChIInChI=1S/C24H18ClFN4O3S/c1-33-20-8-16(17(25)9-18(20)26)21-10-19-22(34-21)23(31)30(24(32)29(19)6-2-5-27)15-7-14(11-28-12-15)13-3-4-13/h7-13H,2-4,6H2,1H3
InChIKeyACPZOKSJEZQOTB-UHFFFAOYSA-N
MW496.95 g/mol
LogP4.87
Rot. Bonds6

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772209) has the molecular formula C24H18ClFN4O3S and a molecular weight of 496.95 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID170772209
Molecular FormulaC24H18ClFN4O3S
Molecular Weight496.95 g/mol
Exact Mass496.08
IUPAC Name3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCOc1cc(-c2cc3c(s2)c(=O)n(-c2cncc(C4CC4)c2)c(=O)n3CCC#N)c(Cl)cc1F
InChIInChI=1S/C24H18ClFN4O3S/c1-33-20-8-16(17(25)9-18(20)26)21-10-19-22(34-21)23(31)30(24(32)29(19)6-2-5-27)15-7-14(11-28-12-15)13-3-4-13/h7-13H,2-4,6H2,1H3
InChIKeyACPZOKSJEZQOTB-UHFFFAOYSA-N
XLogP4.87
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile with MolForge

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Related Compounds

US20240116946, Example 482
CID 171903052
US20240116946, Example 1056
CID 171903170
US20240116946, Example 649
CID 171903197
US20240116946, Example 653
CID 171903201
US20240116946, Example 654
CID 171903202
US20240116946, Example 655
CID 171903203
US20240116946, Example 696
CID 171903240
US20240116946, Example 922
CID 171903464
US20240116946, Example 924
CID 171903466
US20240116946, Example 932
CID 171903474
US20240116946, Example 981
CID 171903506
US20240116946, Example 997
CID 171903520

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772209) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc(C4CC4)c2)c(=O)n3CCC#N)c(Cl)cc1F.
What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is ACPZOKSJEZQOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O3S/c1-33-20-8-16(17(25)9-18(20)26)21-10-19-22(34-21)23(31)30(24(32)29(19)6-2-5-27)15-7-14(11-28-12-15)13-3-4-13/h7-13H,2-4,6H2,1H3.
What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 496.95 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).