ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C19H16FN5O2S3 — CID 24508275

IUPACethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Sc3nnc(NCc4ccc(F)cc4)s3)c2c1C
InChIInChI=1S/C19H16FN5O2S3/c1-3-27-17(26)14-10(2)13-15(28-14)22-9-23-16(13)29-19-25-24-18(30-19)21-8-11-4-6-12(20)7-5-11/h4-7,9H,3,8H2,1-2H3,(H,21,24)
InChIKeyDNMWPXLYVCPYNB-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.93
Rot. Bonds7

About ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24508275) has the molecular formula C19H16FN5O2S3 and a molecular weight of 461.57 g/mol. Its IUPAC name is ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID24508275
Molecular FormulaC19H16FN5O2S3
Molecular Weight461.57 g/mol
Exact Mass461.05
IUPAC Nameethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Sc3nnc(NCc4ccc(F)cc4)s3)c2c1C
InChIInChI=1S/C19H16FN5O2S3/c1-3-27-17(26)14-10(2)13-15(28-14)22-9-23-16(13)29-19-25-24-18(30-19)21-8-11-4-6-12(20)7-5-11/h4-7,9H,3,8H2,1-2H3,(H,21,24)
InChIKeyDNMWPXLYVCPYNB-UHFFFAOYSA-N
XLogP4.93
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
CID 31536868
ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 134032211
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806
ethyl 6-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
CID 31536903
N-[(4-fluorophenyl)methyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133426572
N-[(4-fluorophenyl)methyl]-5-(6-fluoroquinazolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 133426576
ethyl 6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-3-carboxylate
CID 31536327
ethyl 4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46443859
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133426581
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 56584898

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 24508275) is ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Sc3nnc(NCc4ccc(F)cc4)s3)c2c1C.
What is the InChIKey of ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DNMWPXLYVCPYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2S3/c1-3-27-17(26)14-10(2)13-15(28-14)22-9-23-16(13)29-19-25-24-18(30-19)21-8-11-4-6-12(20)7-5-11/h4-7,9H,3,8H2,1-2H3,(H,21,24).
What are the key properties of ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24508275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).