ethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate

C20H27N3O3S — CID 93139305

IUPACethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=O)N[C@H](c2ccsc2)C(C(=O)OCC)=C1CN1CCCCC1
InChIInChI=1S/C20H27N3O3S/c1-3-9-23-16(13-22-10-6-5-7-11-22)17(19(24)26-4-2)18(21-20(23)25)15-8-12-27-14-15/h3,8,12,14,18H,1,4-7,9-11,13H2,2H3,(H,21,25)/t18-/m1/s1
InChIKeyMOAUFDDHVOOXKI-GOSISDBHSA-N
MW389.52 g/mol
LogP3.30
Rot. Bonds7

About ethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139305) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is ethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93139305
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Nameethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=O)N[C@H](c2ccsc2)C(C(=O)OCC)=C1CN1CCCCC1
InChIInChI=1S/C20H27N3O3S/c1-3-9-23-16(13-22-10-6-5-7-11-22)17(19(24)26-4-2)18(21-20(23)25)15-8-12-27-14-15/h3,8,12,14,18H,1,4-7,9-11,13H2,2H3,(H,21,25)/t18-/m1/s1
InChIKeyMOAUFDDHVOOXKI-GOSISDBHSA-N
XLogP3.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (6R)-4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 93144645
ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821631
ethyl (6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139326
ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139291
ethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821309
ethyl 3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 42821585
ethyl 4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823456
ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823443
ethyl 6-(3-chlorophenyl)-4-[[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821667
ethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821328
ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821649
ethyl (6R)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93145600

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate (CID 93139305) is ethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)N[C@H](c2ccsc2)C(C(=O)OCC)=C1CN1CCCCC1.
What is the InChIKey of ethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MOAUFDDHVOOXKI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-3-9-23-16(13-22-10-6-5-7-11-22)17(19(24)26-4-2)18(21-20(23)25)15-8-12-27-14-15/h3,8,12,14,18H,1,4-7,9-11,13H2,2H3,(H,21,25)/t18-/m1/s1.
What are the key properties of ethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).