(2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H22N2OS — CID 7276094

IUPAC(2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC[C@H]1CCc2c(sc3c2C(=O)N[C@H](/C=C/c2ccccc2)N3)C1
InChIInChI=1S/C20H22N2OS/c1-2-13-8-10-15-16(12-13)24-20-18(15)19(23)21-17(22-20)11-9-14-6-4-3-5-7-14/h3-7,9,11,13,17,22H,2,8,10,12H2,1H3,(H,21,23)/b11-9+/t13-,17-/m0/s1
InChIKeyDAUMQCRQHARPAL-WZMLOTFKSA-N
MW338.48 g/mol
LogP4.46
Rot. Bonds3

About (2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7276094) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is (2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7276094
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name(2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC[C@H]1CCc2c(sc3c2C(=O)N[C@H](/C=C/c2ccccc2)N3)C1
InChIInChI=1S/C20H22N2OS/c1-2-13-8-10-15-16(12-13)24-20-18(15)19(23)21-17(22-20)11-9-14-6-4-3-5-7-14/h3-7,9,11,13,17,22H,2,8,10,12H2,1H3,(H,21,23)/b11-9+/t13-,17-/m0/s1
InChIKeyDAUMQCRQHARPAL-WZMLOTFKSA-N
XLogP4.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 957973
(2S,7R)-7-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276169
11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 5238418
(2R,7R)-7-ethyl-2-(2-fluorophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276031
(2R,7R)-7-ethyl-2-(2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276059
(2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276105
2-(3-chlorophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3699139
(2R,7S)-7-ethyl-2-(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276144
(2R,7R)-2-(3-chlorophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276039
(2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287861
(2R,7R)-2-(4-bromophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276051
(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

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7276094) is (2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC[C@H]1CCc2c(sc3c2C(=O)N[C@H](/C=C/c2ccccc2)N3)C1.
What is the InChIKey of (2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is DAUMQCRQHARPAL-WZMLOTFKSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-2-13-8-10-15-16(12-13)24-20-18(15)19(23)21-17(22-20)11-9-14-6-4-3-5-7-14/h3-7,9,11,13,17,22H,2,8,10,12H2,1H3,(H,21,23)/b11-9+/t13-,17-/m0/s1.
What are the key properties of (2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 338.48 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-7-ethyl-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7276094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).