3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

C25H18FN3O5S — CID 166065895

IUPAC3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCOc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1NCc1cccc2ccccc12
InChIInChI=1S/C25H18FN3O5S/c1-34-20-9-16(26)19(29-23(30)21-18(28-25(29)33)12-35-22(21)24(31)32)10-17(20)27-11-14-7-4-6-13-5-2-3-8-15(13)14/h2-10,12,27H,11H2,1H3,(H,28,33)(H,31,32)
InChIKeyKDPYJESACXNHOI-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.35
Rot. Bonds6

About 3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 166065895) has the molecular formula C25H18FN3O5S and a molecular weight of 491.50 g/mol. Its IUPAC name is 3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
PubChem CID166065895
Molecular FormulaC25H18FN3O5S
Molecular Weight491.50 g/mol
Exact Mass491.10
IUPAC Name3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCOc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1NCc1cccc2ccccc12
InChIInChI=1S/C25H18FN3O5S/c1-34-20-9-16(26)19(29-23(30)21-18(28-25(29)33)12-35-22(21)24(31)32)10-17(20)27-11-14-7-4-6-13-5-2-3-8-15(13)14/h2-10,12,27H,11H2,1H3,(H,28,33)(H,31,32)
InChIKeyKDPYJESACXNHOI-UHFFFAOYSA-N
XLogP4.35
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-fluoro-5-(indol-1-ylmethyl)-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 175340542
3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 175340563
3-[2-fluoro-4-methoxy-5-(quinoxalin-5-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 166065915
3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 166065783
3-[2-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118097934
3-[2-fluoro-5-(6-fluoroindol-1-yl)sulfonyl-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 175340654
3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 166065670
3-[2-fluoro-5-[[2-methoxy-6-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118097951
3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118097966
3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118098046
3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2,4-difluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118098009
3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 58022083

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 166065895) is 3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1NCc1cccc2ccccc12.
What is the InChIKey of 3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The InChIKey is KDPYJESACXNHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O5S/c1-34-20-9-16(26)19(29-23(30)21-18(28-25(29)33)12-35-22(21)24(31)32)10-17(20)27-11-14-7-4-6-13-5-2-3-8-15(13)14/h2-10,12,27H,11H2,1H3,(H,28,33)(H,31,32).
What are the key properties of 3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 491.50 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 166065895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).