ethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C19H19ClN4O4S2 — CID 35785433

IUPACethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(/C(Cl)=C/c3csc(N(CC)C(C)=O)n3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H19ClN4O4S2/c1-5-24(10(4)25)19-21-11(8-29-19)7-12(20)15-22-16(26)13-9(3)14(18(27)28-6-2)30-17(13)23-15/h7-8H,5-6H2,1-4H3,(H,22,23,26)/b12-7-
InChIKeySJYLXVDJTOBVHO-GHXNOFRVSA-N
MW466.97 g/mol
LogP4.04
Rot. Bonds6

About ethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 35785433) has the molecular formula C19H19ClN4O4S2 and a molecular weight of 466.97 g/mol. Its IUPAC name is ethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID35785433
Molecular FormulaC19H19ClN4O4S2
Molecular Weight466.97 g/mol
Exact Mass466.05
IUPAC Nameethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(/C(Cl)=C/c3csc(N(CC)C(C)=O)n3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H19ClN4O4S2/c1-5-24(10(4)25)19-21-11(8-29-19)7-12(20)15-22-16(26)13-9(3)14(18(27)28-6-2)30-17(13)23-15/h7-8H,5-6H2,1-4H3,(H,22,23,26)/b12-7-
InChIKeySJYLXVDJTOBVHO-GHXNOFRVSA-N
XLogP4.04
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 35785433) is ethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(/C(Cl)=C/c3csc(N(CC)C(C)=O)n3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SJYLXVDJTOBVHO-GHXNOFRVSA-N. The full InChI is InChI=1S/C19H19ClN4O4S2/c1-5-24(10(4)25)19-21-11(8-29-19)7-12(20)15-22-16(26)13-9(3)14(18(27)28-6-2)30-17(13)23-15/h7-8H,5-6H2,1-4H3,(H,22,23,26)/b12-7-.
What are the key properties of ethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 466.97 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-2-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 35785433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).