ethyl (5R)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C20H26N4O3S2 — CID 98440290

IUPACethyl (5R)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2[C@H]1c1cccs1
InChIInChI=1S/C20H26N4O3S2/c1-5-27-19(26)17-13(2)22-20-24(18(17)15-7-6-10-28-15)14(12-29-20)11-16(25)21-8-9-23(3)4/h6-7,10,12,18H,5,8-9,11H2,1-4H3,(H,21,25)/t18-/m0/s1
InChIKeyOMSIGBGKVGXCAV-SFHVURJKSA-N
MW434.59 g/mol
LogP2.95
Rot. Bonds8

About ethyl (5R)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98440290) has the molecular formula C20H26N4O3S2 and a molecular weight of 434.59 g/mol. Its IUPAC name is ethyl (5R)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98440290
Molecular FormulaC20H26N4O3S2
Molecular Weight434.59 g/mol
Exact Mass434.14
IUPAC Nameethyl (5R)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2[C@H]1c1cccs1
InChIInChI=1S/C20H26N4O3S2/c1-5-27-19(26)17-13(2)22-20-24(18(17)15-7-6-10-28-15)14(12-29-20)11-16(25)21-8-9-23(3)4/h6-7,10,12,18H,5,8-9,11H2,1-4H3,(H,21,25)/t18-/m0/s1
InChIKeyOMSIGBGKVGXCAV-SFHVURJKSA-N
XLogP2.95
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98358161
benzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828902
methyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829053
prop-2-enyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828956
2-methoxyethyl 5-(2,3-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830646
2-methoxyethyl 7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828634
ethyl 5-(3-chlorophenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831057
propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830146
propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42832870
ethyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831519
ethyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829285
propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42832893

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5R)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98440290) is ethyl (5R)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5R)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5R)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2[C@H]1c1cccs1.
What is the InChIKey of ethyl (5R)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is OMSIGBGKVGXCAV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N4O3S2/c1-5-27-19(26)17-13(2)22-20-24(18(17)15-7-6-10-28-15)14(12-29-20)11-16(25)21-8-9-23(3)4/h6-7,10,12,18H,5,8-9,11H2,1-4H3,(H,21,25)/t18-/m0/s1.
What are the key properties of ethyl (5R)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5R)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 434.59 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98440290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).