5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C18H14FN5O2S3 — CID 55568622

IUPAC5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCn1c(SCc2nnc(C(=O)Nc3ccc(F)cc3)s2)nc2ccsc2c1=O
InChIInChI=1S/C18H14FN5O2S3/c1-2-24-17(26)14-12(7-8-27-14)21-18(24)28-9-13-22-23-16(29-13)15(25)20-11-5-3-10(19)4-6-11/h3-8H,2,9H2,1H3,(H,20,25)
InChIKeyBAVGUGOYGCCDRZ-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.01
Rot. Bonds6

About 5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 55568622) has the molecular formula C18H14FN5O2S3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID55568622
Molecular FormulaC18H14FN5O2S3
Molecular Weight447.54 g/mol
Exact Mass447.03
IUPAC Name5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCn1c(SCc2nnc(C(=O)Nc3ccc(F)cc3)s2)nc2ccsc2c1=O
InChIInChI=1S/C18H14FN5O2S3/c1-2-24-17(26)14-12(7-8-27-14)21-18(24)28-9-13-22-23-16(29-13)15(25)20-11-5-3-10(19)4-6-11/h3-8H,2,9H2,1H3,(H,20,25)
InChIKeyBAVGUGOYGCCDRZ-UHFFFAOYSA-N
XLogP4.01
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46539013
N-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 43056288
N-(4-acetamidophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198855
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403
5-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33351933
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 46921486
3-ethyl-2-propylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 3484012
2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
CID 99872485
N-cyclopropyl-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198363
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
5-[(4-ethylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86922251
N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46518507

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 55568622) is 5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is CCn1c(SCc2nnc(C(=O)Nc3ccc(F)cc3)s2)nc2ccsc2c1=O.
What is the InChIKey of 5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BAVGUGOYGCCDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2S3/c1-2-24-17(26)14-12(7-8-27-14)21-18(24)28-9-13-22-23-16(29-13)15(25)20-11-5-3-10(19)4-6-11/h3-8H,2,9H2,1H3,(H,20,25).
What are the key properties of 5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 55568622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).