ethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H17N3O4S — CID 96524128

IUPACethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2ccc(=O)c3sccc32)NC(=O)N[C@H]1C
InChIInChI=1S/C16H17N3O4S/c1-3-23-15(21)13-9(2)17-16(22)18-10(13)8-19-6-4-12(20)14-11(19)5-7-24-14/h4-7,9H,3,8H2,1-2H3,(H2,17,18,22)/t9-/m0/s1
InChIKeyXVVFXNRQKXHADW-VIFPVBQESA-N
MW347.40 g/mol
LogP1.58
Rot. Bonds4

About ethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 96524128) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is ethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID96524128
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Nameethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2ccc(=O)c3sccc32)NC(=O)N[C@H]1C
InChIInChI=1S/C16H17N3O4S/c1-3-23-15(21)13-9(2)17-16(22)18-10(13)8-19-6-4-12(20)14-11(19)5-7-24-14/h4-7,9H,3,8H2,1-2H3,(H2,17,18,22)/t9-/m0/s1
InChIKeyXVVFXNRQKXHADW-VIFPVBQESA-N
XLogP1.58
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7571680
ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7531105
ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2778109
ethyl (4R)-6-[(4-benzylpiperazin-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30726130
ethyl 4-methyl-2-oxo-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3613421
ethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7571418
ethyl (4S)-4-methyl-6-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124838090
ethyl 4-methyl-6-[(3-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51170640
ethyl (4S)-4-methyl-2-oxo-6-[(2-thiophen-3-ylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7765522
ethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102027126
ethyl (4S)-6-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7892363
ethyl 6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55354003

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 96524128) is ethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(Cn2ccc(=O)c3sccc32)NC(=O)N[C@H]1C.
What is the InChIKey of ethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XVVFXNRQKXHADW-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-3-23-15(21)13-9(2)17-16(22)18-10(13)8-19-6-4-12(20)14-11(19)5-7-24-14/h4-7,9H,3,8H2,1-2H3,(H2,17,18,22)/t9-/m0/s1.
What are the key properties of ethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 347.40 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-methyl-2-oxo-6-[(7-oxothieno[3,2-b]pyridin-4-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 96524128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).