N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

About N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 71967304) has the molecular formula C29H29BrN4O4S and a molecular weight of 609.55 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound Name	N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID	71967304
Molecular Formula	C29H29BrN4O4S
Molecular Weight	609.55 g/mol
Exact Mass	608.11
IUPAC Name	N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILES	COc1cc(C=NNC(=O)C(C)n2cnc3sc4c(c3c2=O)CCC(C)C4)cc(Br)c1OCc1ccccc1
InChI	InChI=1S/C29H29BrN4O4S/c1-17-9-10-21-24(11-17)39-28-25(21)29(36)34(16-31-28)18(2)27(35)33-32-14-20-12-22(30)26(23(13-20)37-3)38-15-19-7-5-4-6-8-19/h4-8,12-14,16-18H,9-11,15H2,1-3H3,(H,33,35)
InChIKey	JHMNSFDVIJHOGU-UHFFFAOYSA-N
XLogP	5.64
TPSA	94.81 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.55
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 71967304) is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

What is the SMILES notation for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The canonical SMILES for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is COc1cc(C=NNC(=O)C(C)n2cnc3sc4c(c3c2=O)CCC(C)C4)cc(Br)c1OCc1ccccc1.

What is the InChIKey of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The InChIKey is JHMNSFDVIJHOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN4O4S/c1-17-9-10-21-24(11-17)39-28-25(21)29(36)34(16-31-28)18(2)27(35)33-32-14-20-12-22(30)26(23(13-20)37-3)38-15-19-7-5-4-6-8-19/h4-8,12-14,16-18H,9-11,15H2,1-3H3,(H,33,35).

What are the key properties of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 609.55 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 71967304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).