ethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H21N5O3S2 — CID 42577637

IUPACethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nncn2C(C)C)NC(=O)N[C@H]1c1cccs1
InChIInChI=1S/C17H21N5O3S2/c1-4-25-15(23)13-11(8-27-17-21-18-9-22(17)10(2)3)19-16(24)20-14(13)12-6-5-7-26-12/h5-7,9-10,14H,4,8H2,1-3H3,(H2,19,20,24)/t14-/m0/s1
InChIKeyNWUQMRAFKQQVSJ-AWEZNQCLSA-N
MW407.52 g/mol
LogP2.88
Rot. Bonds7

About ethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42577637) has the molecular formula C17H21N5O3S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is ethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42577637
Molecular FormulaC17H21N5O3S2
Molecular Weight407.52 g/mol
Exact Mass407.11
IUPAC Nameethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nncn2C(C)C)NC(=O)N[C@H]1c1cccs1
InChIInChI=1S/C17H21N5O3S2/c1-4-25-15(23)13-11(8-27-17-21-18-9-22(17)10(2)3)19-16(24)20-14(13)12-6-5-7-26-12/h5-7,9-10,14H,4,8H2,1-3H3,(H2,19,20,24)/t14-/m0/s1
InChIKeyNWUQMRAFKQQVSJ-AWEZNQCLSA-N
XLogP2.88
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11920285
ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42902462
ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42887358
ethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24558316
ethyl (4S)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7873701
ethyl 6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42901675
ethyl (4S)-6-[(2-methylphenyl)methylsulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25301720
ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29047245
ethyl (4R)-6-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25464515
ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276919
ethyl (4S)-6-[[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25462175
ethyl (4R)-2-oxo-6-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92787221

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42577637) is ethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nncn2C(C)C)NC(=O)N[C@H]1c1cccs1.
What is the InChIKey of ethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NWUQMRAFKQQVSJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N5O3S2/c1-4-25-15(23)13-11(8-27-17-21-18-9-22(17)10(2)3)19-16(24)20-14(13)12-6-5-7-26-12/h5-7,9-10,14H,4,8H2,1-3H3,(H2,19,20,24)/t14-/m0/s1.
What are the key properties of ethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 407.52 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42577637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).