(2R)-N-(cinnamylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide

C23H24N4O2S — CID 6995959

IUPAC(2R)-N-(cinnamylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
SMILESC[C@H]1CCc2c(sc3ncn([C@H](C)C(=O)NN=CC=Cc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C23H24N4O2S/c1-15-10-11-18-19(13-15)30-22-20(18)23(29)27(14-24-22)16(2)21(28)26-25-12-6-9-17-7-4-3-5-8-17/h3-9,12,14-16H,10-11,13H2,1-2H3,(H,26,28)/t15-,16+/m0/s1
InChIKeyHEEWGDIJMRSASK-JKSUJKDBSA-N
MW420.54 g/mol
LogP3.96
Rot. Bonds5

About (2R)-N-(cinnamylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide

(2R)-N-(cinnamylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 6995959) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is (2R)-N-(cinnamylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(cinnamylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
PubChem CID6995959
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name(2R)-N-(cinnamylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
SMILESC[C@H]1CCc2c(sc3ncn([C@H](C)C(=O)NN=CC=Cc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C23H24N4O2S/c1-15-10-11-18-19(13-15)30-22-20(18)23(29)27(14-24-22)16(2)21(28)26-25-12-6-9-17-7-4-3-5-8-17/h3-9,12,14-16H,10-11,13H2,1-2H3,(H,26,28)/t15-,16+/m0/s1
InChIKeyHEEWGDIJMRSASK-JKSUJKDBSA-N
XLogP3.96
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(benzylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 1193554
(2S)-N-[(2-hydroxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 137054714
(2R)-N-[(2-hydroxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 1191173
(2S)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 39007444
(2S)-N-[(4-bromophenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 1492206
(2R)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 39007475
(2R)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
CID 7905228
(2S)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide
CID 7905253
(2S)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide
CID 6561368
(2R)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanehydrazide
CID 734650
(2S)-N-[(Z)-benzylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 5451478
(2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 135769294

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cinnamylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?
The IUPAC name of (2R)-N-(cinnamylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide (CID 6995959) is (2R)-N-(cinnamylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for (2R)-N-(cinnamylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for (2R)-N-(cinnamylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide is C[C@H]1CCc2c(sc3ncn([C@H](C)C(=O)NN=CC=Cc4ccccc4)c(=O)c23)C1.
What is the InChIKey of (2R)-N-(cinnamylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?
The InChIKey is HEEWGDIJMRSASK-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-15-10-11-18-19(13-15)30-22-20(18)23(29)27(14-24-22)16(2)21(28)26-25-12-6-9-17-7-4-3-5-8-17/h3-9,12,14-16H,10-11,13H2,1-2H3,(H,26,28)/t15-,16+/m0/s1.
What are the key properties of (2R)-N-(cinnamylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?
(2R)-N-(cinnamylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 420.54 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cinnamylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 6995959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).