propan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

C21H17N3O3S3 — CID 3746554

IUPACpropan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
SMILESCC(C)OC(=O)C1=c2sc(=Cc3cccs3)c(=O)n2C(N)=C(C#N)C1c1cccs1
InChIInChI=1S/C21H17N3O3S3/c1-11(2)27-21(26)17-16(14-6-4-8-29-14)13(10-22)18(23)24-19(25)15(30-20(17)24)9-12-5-3-7-28-12/h3-9,11,16H,23H2,1-2H3
InChIKeyKGOBUHBQKFGQGY-UHFFFAOYSA-N
MW455.59 g/mol
LogP2.41
Rot. Bonds4

About propan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

propan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 3746554) has the molecular formula C21H17N3O3S3 and a molecular weight of 455.59 g/mol. Its IUPAC name is propan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
PubChem CID3746554
Molecular FormulaC21H17N3O3S3
Molecular Weight455.59 g/mol
Exact Mass455.04
IUPAC Namepropan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
SMILESCC(C)OC(=O)C1=c2sc(=Cc3cccs3)c(=O)n2C(N)=C(C#N)C1c1cccs1
InChIInChI=1S/C21H17N3O3S3/c1-11(2)27-21(26)17-16(14-6-4-8-29-14)13(10-22)18(23)24-19(25)15(30-20(17)24)9-12-5-3-7-28-12/h3-9,11,16H,23H2,1-2H3
InChIKeyKGOBUHBQKFGQGY-UHFFFAOYSA-N
XLogP2.41
TPSA98.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate with MolForge

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Related Compounds

ethyl (2Z)-5-amino-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane
CID 53277748
methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
CID 2720346
methane;methyl (2Z)-2-[5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
CID 53277730
ethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 41177757
ethyl (7S)-5-amino-6-(benzenesulfonyl)-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 129442104
methyl (2E)-5-amino-8-[(4-nitrophenyl)carbamoyl]-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 17273578
methyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 4221165
methyl (2E)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 5287003
methyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 3679366
methyl (7S)-5-amino-7-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 129442787
methyl (2E,7R)-5-amino-6-cyano-7-(2-methoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 1215673
ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 40734986

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The IUPAC name of propan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 3746554) is propan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.
What is the SMILES notation for propan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The canonical SMILES for propan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is CC(C)OC(=O)C1=c2sc(=Cc3cccs3)c(=O)n2C(N)=C(C#N)C1c1cccs1.
What is the InChIKey of propan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The InChIKey is KGOBUHBQKFGQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S3/c1-11(2)27-21(26)17-16(14-6-4-8-29-14)13(10-22)18(23)24-19(25)15(30-20(17)24)9-12-5-3-7-28-12/h3-9,11,16H,23H2,1-2H3.
What are the key properties of propan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
propan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 455.59 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 3746554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).