N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C18H14ClN5OS3 — CID 2241378

IUPACN-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1sc2ncnc(SCC(=O)Nc3nsc(-c4ccc(Cl)cc4)n3)c2c1C
InChIInChI=1S/C18H14ClN5OS3/c1-9-10(2)27-17-14(9)16(20-8-21-17)26-7-13(25)22-18-23-15(28-24-18)11-3-5-12(19)6-4-11/h3-6,8H,7H2,1-2H3,(H,22,24,25)
InChIKeyBSSLKALCFLNXMK-UHFFFAOYSA-N
MW448.00 g/mol
LogP5.21
Rot. Bonds5

About N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 2241378) has the molecular formula C18H14ClN5OS3 and a molecular weight of 448.00 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID2241378
Molecular FormulaC18H14ClN5OS3
Molecular Weight448.00 g/mol
Exact Mass447.00
IUPAC NameN-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1sc2ncnc(SCC(=O)Nc3nsc(-c4ccc(Cl)cc4)n3)c2c1C
InChIInChI=1S/C18H14ClN5OS3/c1-9-10(2)27-17-14(9)16(20-8-21-17)26-7-13(25)22-18-23-15(28-24-18)11-3-5-12(19)6-4-11/h3-6,8H,7H2,1-2H3,(H,22,24,25)
InChIKeyBSSLKALCFLNXMK-UHFFFAOYSA-N
XLogP5.21
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.00
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 2241378) is N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is Cc1sc2ncnc(SCC(=O)Nc3nsc(-c4ccc(Cl)cc4)n3)c2c1C.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is BSSLKALCFLNXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5OS3/c1-9-10(2)27-17-14(9)16(20-8-21-17)26-7-13(25)22-18-23-15(28-24-18)11-3-5-12(19)6-4-11/h3-6,8H,7H2,1-2H3,(H,22,24,25).
What are the key properties of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 448.00 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 2241378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).