(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

C21H21BrN4O2S — CID 1492206

IUPAC(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
SMILESC[C@@H]1CCc2c(sc3ncn([C@@H](C)C(=O)NN=Cc4ccc(Br)cc4)c(=O)c23)C1
InChIInChI=1S/C21H21BrN4O2S/c1-12-3-8-16-17(9-12)29-20-18(16)21(28)26(11-23-20)13(2)19(27)25-24-10-14-4-6-15(22)7-5-14/h4-7,10-13H,3,8-9H2,1-2H3,(H,25,27)/t12-,13+/m1/s1
InChIKeyGDXPXPDDUANXGF-OLZOCXBDSA-N
MW473.40 g/mol
LogP4.06
Rot. Bonds4

About (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

(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 (PubChem CID 1492206) has the molecular formula C21H21BrN4O2S and a molecular weight of 473.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1492206
Molecular FormulaC21H21BrN4O2S
Molecular Weight473.40 g/mol
Exact Mass472.06
IUPAC Name(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
SMILESC[C@@H]1CCc2c(sc3ncn([C@@H](C)C(=O)NN=Cc4ccc(Br)cc4)c(=O)c23)C1
InChIInChI=1S/C21H21BrN4O2S/c1-12-3-8-16-17(9-12)29-20-18(16)21(28)26(11-23-20)13(2)19(27)25-24-10-14-4-6-15(22)7-5-14/h4-7,10-13H,3,8-9H2,1-2H3,(H,25,27)/t12-,13+/m1/s1
InChIKeyGDXPXPDDUANXGF-OLZOCXBDSA-N
XLogP4.06
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 54.06
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
(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
(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)-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
(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-[(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
(2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 136911465
(2S)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 135769307
(2S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 136911468

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCc2c(sc3ncn([C@@H](C)C(=O)NN=Cc4ccc(Br)cc4)c(=O)c23)C1.
What is the InChIKey of (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?
The InChIKey is GDXPXPDDUANXGF-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H21BrN4O2S/c1-12-3-8-16-17(9-12)29-20-18(16)21(28)26(11-23-20)13(2)19(27)25-24-10-14-4-6-15(22)7-5-14/h4-7,10-13H,3,8-9H2,1-2H3,(H,25,27)/t12-,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.40 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1492206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).