(6S)-2-amino-3-(2-methoxyethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one

C23H23N3O2S — CID 122641643

IUPAC(6S)-2-amino-3-(2-methoxyethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
SMILESCC#Cc1ccc2sc3ccc([C@]4(C)CC(=O)N(CCOC)C(N)=N4)cc3c2c1
InChIInChI=1S/C23H23N3O2S/c1-4-5-15-6-8-19-17(12-15)18-13-16(7-9-20(18)29-19)23(2)14-21(27)26(10-11-28-3)22(24)25-23/h6-9,12-13H,10-11,14H2,1-3H3,(H2,24,25)/t23-/m0/s1
InChIKeyMRVOXMFCXREREJ-QHCPKHFHSA-N
MW405.52 g/mol
LogP3.83
Rot. Bonds4

About (6S)-2-amino-3-(2-methoxyethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one

(6S)-2-amino-3-(2-methoxyethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one (PubChem CID 122641643) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is (6S)-2-amino-3-(2-methoxyethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3-(2-methoxyethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
PubChem CID122641643
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name(6S)-2-amino-3-(2-methoxyethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
SMILESCC#Cc1ccc2sc3ccc([C@]4(C)CC(=O)N(CCOC)C(N)=N4)cc3c2c1
InChIInChI=1S/C23H23N3O2S/c1-4-5-15-6-8-19-17(12-15)18-13-16(7-9-20(18)29-19)23(2)14-21(27)26(10-11-28-3)22(24)25-23/h6-9,12-13H,10-11,14H2,1-3H3,(H2,24,25)/t23-/m0/s1
InChIKeyMRVOXMFCXREREJ-QHCPKHFHSA-N
XLogP3.83
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3-(2-methoxyethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3-(2-methoxyethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one (CID 122641643) is (6S)-2-amino-3-(2-methoxyethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3-(2-methoxyethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3-(2-methoxyethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one is CC#Cc1ccc2sc3ccc([C@]4(C)CC(=O)N(CCOC)C(N)=N4)cc3c2c1.
What is the InChIKey of (6S)-2-amino-3-(2-methoxyethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The InChIKey is MRVOXMFCXREREJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-4-5-15-6-8-19-17(12-15)18-13-16(7-9-20(18)29-19)23(2)14-21(27)26(10-11-28-3)22(24)25-23/h6-9,12-13H,10-11,14H2,1-3H3,(H2,24,25)/t23-/m0/s1.
What are the key properties of (6S)-2-amino-3-(2-methoxyethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
(6S)-2-amino-3-(2-methoxyethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one has a molecular weight of 405.52 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3-(2-methoxyethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 122641643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).