N-butan-2-yl-2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

C22H22N4O3S3 — CID 5127615

IUPACN-butan-2-yl-2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccccc1
InChIInChI=1S/C22H22N4O3S3/c1-3-14(2)23-17(27)13-31-21-24-19-18(20(28)26(21)15-8-5-4-6-9-15)32-22(30)25(19)12-16-10-7-11-29-16/h4-11,14H,3,12-13H2,1-2H3,(H,23,27)
InChIKeyISGGFSXPQVLLIB-UHFFFAOYSA-N
MW486.64 g/mol
LogP4.63
Rot. Bonds8

About N-butan-2-yl-2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

N-butan-2-yl-2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 5127615) has the molecular formula C22H22N4O3S3 and a molecular weight of 486.64 g/mol. Its IUPAC name is N-butan-2-yl-2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
PubChem CID5127615
Molecular FormulaC22H22N4O3S3
Molecular Weight486.64 g/mol
Exact Mass486.09
IUPAC NameN-butan-2-yl-2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccccc1
InChIInChI=1S/C22H22N4O3S3/c1-3-14(2)23-17(27)13-31-21-24-19-18(20(28)26(21)15-8-5-4-6-9-15)32-22(30)25(19)12-16-10-7-11-29-16/h4-11,14H,3,12-13H2,1-2H3,(H,23,27)
InChIKeyISGGFSXPQVLLIB-UHFFFAOYSA-N
XLogP4.63
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-{[1-(2-Ethoxyphenyl)-1,2,3,4-tetrazol-5-YL]sulfanyl}-N-(furan-2-ylmethyl)acetamide
CID 1081029
3-(2-Furylmethyl)-2-[(2-methoxyphenyl)imino]-1,3-thiazolan-4-one
CID 327073
N-Furan-2-ylmethyl-2-(4-oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 644437
N-Furan-2-ylmethyl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 673910
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 864523
2-{[5,6-dimethyl-3-(4-methylphenyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]thio}-N-(2-furylmethyl)acetamide
CID 1292507
4-amino-3-(4-ethoxyphenyl)-N-(2-furylmethyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 1301315
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2052854
2-((3-(4-bromophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(furan-2-ylmethyl)acetamide
CID 2052891
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2155331
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]thio]-N-(2-furanylmethyl)acetamide
CID 2350751
N-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2484516

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 5127615) is N-butan-2-yl-2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is CCC(C)NC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccccc1.
What is the InChIKey of N-butan-2-yl-2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The InChIKey is ISGGFSXPQVLLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S3/c1-3-14(2)23-17(27)13-31-21-24-19-18(20(28)26(21)15-8-5-4-6-9-15)32-22(30)25(19)12-16-10-7-11-29-16/h4-11,14H,3,12-13H2,1-2H3,(H,23,27).
What are the key properties of N-butan-2-yl-2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
N-butan-2-yl-2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 486.64 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 5127615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).