methyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C21H28N4O4S — CID 43952520

IUPACmethyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2cnc(C)c(C)c2=O)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C21H28N4O4S/c1-11-12(2)22-10-25(18(11)27)9-14(26)23-17-15(19(28)29-7)13-8-20(3,4)24-21(5,6)16(13)30-17/h10,24H,8-9H2,1-7H3,(H,23,26)
InChIKeyNBPQPNWDUGPFOK-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.51
Rot. Bonds4

About methyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

methyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 43952520) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is methyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID43952520
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Namemethyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2cnc(C)c(C)c2=O)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C21H28N4O4S/c1-11-12(2)22-10-25(18(11)27)9-14(26)23-17-15(19(28)29-7)13-8-20(3,4)24-21(5,6)16(13)30-17/h10,24H,8-9H2,1-7H3,(H,23,26)
InChIKeyNBPQPNWDUGPFOK-UHFFFAOYSA-N
XLogP2.51
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-(butanoylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4601215
methyl 5,5,7,7-tetramethyl-2-(pentanoylamino)-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4650412
methyl 5,5,7,7-tetramethyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952522
ethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 27999828
methyl 2-[(4-butoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4060868
methyl 5,5,7,7-tetramethyl-2-(naphthalene-2-carbonylamino)-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4072775
ethyl 5,5,7,7-tetramethyl-2-[[2-(2-methylphenoxy)acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952488
ethyl 5,5,7,7-tetramethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 68908471
ethyl 5,5,7,7-tetramethyl-2-[(2-thiophen-2-ylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 41341232
methyl 2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952528
methyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 38849108
ethyl 5,5,7,7-tetramethyl-2-[[2-(3-methylphenoxy)acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952490

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 43952520) is methyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)Cn2cnc(C)c(C)c2=O)sc2c1CC(C)(C)NC2(C)C.
What is the InChIKey of methyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is NBPQPNWDUGPFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-11-12(2)22-10-25(18(11)27)9-14(26)23-17-15(19(28)29-7)13-8-20(3,4)24-21(5,6)16(13)30-17/h10,24H,8-9H2,1-7H3,(H,23,26).
What are the key properties of methyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 43952520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).