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

C21H22N4O2S — CID 1193554

IUPAC(2R)-N-(benzylideneamino)-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=Cc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C21H22N4O2S/c1-13-8-9-16-17(10-13)28-20-18(16)21(27)25(12-22-20)14(2)19(26)24-23-11-15-6-4-3-5-7-15/h3-7,11-14H,8-10H2,1-2H3,(H,24,26)/t13-,14+/m0/s1
InChIKeyVTZUKQPXBMJLJE-UONOGXRCSA-N
MW394.50 g/mol
LogP3.29
Rot. Bonds4

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

(2R)-N-(benzylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 1193554) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (2R)-N-(benzylideneamino)-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-(benzylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
PubChem CID1193554
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(2R)-N-(benzylideneamino)-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=Cc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C21H22N4O2S/c1-13-8-9-16-17(10-13)28-20-18(16)21(27)25(12-22-20)14(2)19(26)24-23-11-15-6-4-3-5-7-15/h3-7,11-14H,8-10H2,1-2H3,(H,24,26)/t13-,14+/m0/s1
InChIKeyVTZUKQPXBMJLJE-UONOGXRCSA-N
XLogP3.29
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.29
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

(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
(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
(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)-N-(cinnamylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 6995959
(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)-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
(2S)-N-[(Z)-benzylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 5451478
(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)-N-[(Z)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 7905273
(2S)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 135852809

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(benzylideneamino)-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-(benzylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide (CID 1193554) is (2R)-N-(benzylideneamino)-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-(benzylideneamino)-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-(benzylideneamino)-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=Cc4ccccc4)c(=O)c23)C1.
What is the InChIKey of (2R)-N-(benzylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?
The InChIKey is VTZUKQPXBMJLJE-UONOGXRCSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13-8-9-16-17(10-13)28-20-18(16)21(27)25(12-22-20)14(2)19(26)24-23-11-15-6-4-3-5-7-15/h3-7,11-14H,8-10H2,1-2H3,(H,24,26)/t13-,14+/m0/s1.
What are the key properties of (2R)-N-(benzylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?
(2R)-N-(benzylideneamino)-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 394.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(benzylideneamino)-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 1193554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).