[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C20H21N3O6S — CID 4844438

IUPAC[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1sc2nc(C)[nH]c(=O)c2c1C
InChIInChI=1S/C20H21N3O6S/c1-6-28-19(26)15-10(4)21-9(3)14(15)12(24)7-29-20(27)16-8(2)13-17(25)22-11(5)23-18(13)30-16/h21H,6-7H2,1-5H3,(H,22,23,25)
InChIKeyHVLUFGOZNDCRSQ-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.76
Rot. Bonds6

About [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4844438) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4844438
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1sc2nc(C)[nH]c(=O)c2c1C
InChIInChI=1S/C20H21N3O6S/c1-6-28-19(26)15-10(4)21-9(3)14(15)12(24)7-29-20(27)16-8(2)13-17(25)22-11(5)23-18(13)30-16/h21H,6-7H2,1-5H3,(H,22,23,25)
InChIKeyHVLUFGOZNDCRSQ-UHFFFAOYSA-N
XLogP2.76
TPSA131.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42978314
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 18081048
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 43023326
ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992
[2-(N-ethylanilino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625560
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
ethyl 2-(1-hydroxyethenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 143679539
[2-(4-ethylanilino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625490
(2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625399
ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103943
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625402
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 4844438) is [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1sc2nc(C)[nH]c(=O)c2c1C.
What is the InChIKey of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HVLUFGOZNDCRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-6-28-19(26)15-10(4)21-9(3)14(15)12(24)7-29-20(27)16-8(2)13-17(25)22-11(5)23-18(13)30-16/h21H,6-7H2,1-5H3,(H,22,23,25).
What are the key properties of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4844438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).