methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate

C15H17N3O4S2 — CID 135780673

IUPACmethyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)N[C@H](C)c2cccs2)n1
InChIInChI=1S/C15H17N3O4S2/c1-9(11-4-3-5-23-11)16-13(20)8-24-15-17-10(6-12(19)18-15)7-14(21)22-2/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,17,18,19)/t9-/m1/s1
InChIKeyVEZCVSQYAKDLBL-SECBINFHSA-N
MW367.45 g/mol
LogP1.52
Rot. Bonds7

About methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate

methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate (PubChem CID 135780673) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
PubChem CID135780673
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Namemethyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)N[C@H](C)c2cccs2)n1
InChIInChI=1S/C15H17N3O4S2/c1-9(11-4-3-5-23-11)16-13(20)8-24-15-17-10(6-12(19)18-15)7-14(21)22-2/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,17,18,19)/t9-/m1/s1
InChIKeyVEZCVSQYAKDLBL-SECBINFHSA-N
XLogP1.52
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135596808
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596964
methyl 2-[2-[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780706
methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597104
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 41023729
methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135734653
methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596753
methyl 2-[2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596972
methyl 2-[2-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780553
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 135767375
methyl 2-[2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780507
methyl 2-[6-oxo-2-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135689733

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate (CID 135780673) is methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCC(=O)N[C@H](C)c2cccs2)n1.
What is the InChIKey of methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate?
The InChIKey is VEZCVSQYAKDLBL-SECBINFHSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-9(11-4-3-5-23-11)16-13(20)8-24-15-17-10(6-12(19)18-15)7-14(21)22-2/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,17,18,19)/t9-/m1/s1.
What are the key properties of methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate?
methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate has a molecular weight of 367.45 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135780673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).