(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

C21H21N5O4S — CID 6561368

IUPAC(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
SMILESC[C@H]1CCc2c(sc3ncn([C@@H](C)C(=O)N/N=C\c4ccc([N+](=O)[O-])cc4)c(=O)c23)C1
InChIInChI=1S/C21H21N5O4S/c1-12-3-8-16-17(9-12)31-20-18(16)21(28)25(11-22-20)13(2)19(27)24-23-10-14-4-6-15(7-5-14)26(29)30/h4-7,10-13H,3,8-9H2,1-2H3,(H,24,27)/b23-10-/t12-,13-/m0/s1
InChIKeyURTUJXPRAJTUDP-VKCJYKEXSA-N
MW439.50 g/mol
LogP3.20
Rot. Bonds5

About (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

(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 (PubChem CID 6561368) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6561368
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name(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
SMILESC[C@H]1CCc2c(sc3ncn([C@@H](C)C(=O)N/N=C\c4ccc([N+](=O)[O-])cc4)c(=O)c23)C1
InChIInChI=1S/C21H21N5O4S/c1-12-3-8-16-17(9-12)31-20-18(16)21(28)25(11-22-20)13(2)19(27)24-23-10-14-4-6-15(7-5-14)26(29)30/h4-7,10-13H,3,8-9H2,1-2H3,(H,24,27)/b23-10-/t12-,13-/m0/s1
InChIKeyURTUJXPRAJTUDP-VKCJYKEXSA-N
XLogP3.20
TPSA119.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
(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-[(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
N-[(4-nitrophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 3476371
(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-(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)-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-[(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-[(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCc2c(sc3ncn([C@@H](C)C(=O)N/N=C\c4ccc([N+](=O)[O-])cc4)c(=O)c23)C1.
What is the InChIKey of (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?
The InChIKey is URTUJXPRAJTUDP-VKCJYKEXSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-12-3-8-16-17(9-12)31-20-18(16)21(28)25(11-22-20)13(2)19(27)24-23-10-14-4-6-15(7-5-14)26(29)30/h4-7,10-13H,3,8-9H2,1-2H3,(H,24,27)/b23-10-/t12-,13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6561368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).