[4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate

C24H22N2O4S — CID 40796466

IUPAC[4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESC[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)/C=C/c4ccco4)cc2)N3)C1
InChIInChI=1S/C24H22N2O4S/c1-14-4-10-18-19(13-14)31-24-21(18)23(28)25-22(26-24)15-5-7-17(8-6-15)30-20(27)11-9-16-3-2-12-29-16/h2-3,5-9,11-12,14,22,26H,4,10,13H2,1H3,(H,25,28)/b11-9+/t14-,22-/m1/s1
InChIKeyXAEPHGUQAHDLDA-MIJFHGAZSA-N
MW434.52 g/mol
LogP4.94
Rot. Bonds4

About [4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate

[4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 40796466) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is [4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID40796466
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name[4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESC[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)/C=C/c4ccco4)cc2)N3)C1
InChIInChI=1S/C24H22N2O4S/c1-14-4-10-18-19(13-14)31-24-21(18)23(28)25-22(26-24)15-5-7-17(8-6-15)30-20(27)11-9-16-3-2-12-29-16/h2-3,5-9,11-12,14,22,26H,4,10,13H2,1H3,(H,25,28)/b11-9+/t14-,22-/m1/s1
InChIKeyXAEPHGUQAHDLDA-MIJFHGAZSA-N
XLogP4.94
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] furan-2-carboxylate
CID 7287832
[4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 26876240
[4-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 26876238
[4-bromo-2-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 26876247
[4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate
CID 26876346
[4-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-methoxybenzoate
CID 26876467
(2S,7S)-2-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7275297
[4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate
CID 26876367
(2S,7R)-2-(furan-2-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 952178
[2-methoxy-4-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] furan-2-carboxylate
CID 26876193
[2-methoxy-4-[(2S,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] furan-2-carboxylate
CID 26876196
[4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate
CID 3811466

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 40796466) is [4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is C[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)/C=C/c4ccco4)cc2)N3)C1.
What is the InChIKey of [4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is XAEPHGUQAHDLDA-MIJFHGAZSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-14-4-10-18-19(13-14)31-24-21(18)23(28)25-22(26-24)15-5-7-17(8-6-15)30-20(27)11-9-16-3-2-12-29-16/h2-3,5-9,11-12,14,22,26H,4,10,13H2,1H3,(H,25,28)/b11-9+/t14-,22-/m1/s1.
What are the key properties of [4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
[4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 434.52 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 40796466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).