(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C22H21N3O3S — CID 2085151

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1sc2nc(COC(=O)c3cc(C)n(-c4ccccc4)c3C)[nH]c(=O)c2c1C
InChIInChI=1S/C22H21N3O3S/c1-12-10-17(14(3)25(12)16-8-6-5-7-9-16)22(27)28-11-18-23-20(26)19-13(2)15(4)29-21(19)24-18/h5-10H,11H2,1-4H3,(H,23,24,26)
InChIKeyUFPKJWPUYFSSFY-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.37
Rot. Bonds4

About (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 2085151) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID2085151
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1sc2nc(COC(=O)c3cc(C)n(-c4ccccc4)c3C)[nH]c(=O)c2c1C
InChIInChI=1S/C22H21N3O3S/c1-12-10-17(14(3)25(12)16-8-6-5-7-9-16)22(27)28-11-18-23-20(26)19-13(2)15(4)29-21(19)24-18/h5-10H,11H2,1-4H3,(H,23,24,26)
InChIKeyUFPKJWPUYFSSFY-UHFFFAOYSA-N
XLogP4.37
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-hydroxybenzoate
CID 2394285
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 2104170
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-methoxy-4-methylbenzoate
CID 9474692
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-aminoacetate
CID 71305221
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 16571543
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 16571276
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16571215
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18229742
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate
CID 16571497
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 16571358
2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 43235249
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 9381019

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 2085151) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1sc2nc(COC(=O)c3cc(C)n(-c4ccccc4)c3C)[nH]c(=O)c2c1C.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is UFPKJWPUYFSSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-12-10-17(14(3)25(12)16-8-6-5-7-9-16)22(27)28-11-18-23-20(26)19-13(2)15(4)29-21(19)24-18/h5-10H,11H2,1-4H3,(H,23,24,26).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 2085151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).