N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C18H13Cl2N5O2S3 — CID 24593522

IUPACN-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1
InChIInChI=1S/C18H13Cl2N5O2S3/c19-12-2-1-3-13(20)11(12)8-29-18-24-23-17(30-18)22-14(26)4-6-25-9-21-15-10(16(25)27)5-7-28-15/h1-3,5,7,9H,4,6,8H2,(H,22,23,26)
InChIKeyWKYAKASTTALMPF-UHFFFAOYSA-N
MW498.44 g/mol
LogP4.94
Rot. Bonds7

About N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 24593522) has the molecular formula C18H13Cl2N5O2S3 and a molecular weight of 498.44 g/mol. Its IUPAC name is N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID24593522
Molecular FormulaC18H13Cl2N5O2S3
Molecular Weight498.44 g/mol
Exact Mass496.96
IUPAC NameN-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1
InChIInChI=1S/C18H13Cl2N5O2S3/c19-12-2-1-3-13(20)11(12)8-29-18-24-23-17(30-18)22-14(26)4-6-25-9-21-15-10(16(25)27)5-7-28-15/h1-3,5,7,9H,4,6,8H2,(H,22,23,26)
InChIKeyWKYAKASTTALMPF-UHFFFAOYSA-N
XLogP4.94
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 24593522) is N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is O=C(CCn1cnc2sccc2c1=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1.
What is the InChIKey of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is WKYAKASTTALMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5O2S3/c19-12-2-1-3-13(20)11(12)8-29-18-24-23-17(30-18)22-14(26)4-6-25-9-21-15-10(16(25)27)5-7-28-15/h1-3,5,7,9H,4,6,8H2,(H,22,23,26).
What are the key properties of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 498.44 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 24593522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).