N-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide

C24H28N4O5S — CID 22333756

IUPACN-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide
SMILESCOc1ccc(NC(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)c(OC)c1
InChIInChI=1S/C24H28N4O5S/c1-32-15-9-10-17(18(12-15)33-2)27-20(29)8-5-11-25-21(30)13-28-14-26-23-22(24(28)31)16-6-3-4-7-19(16)34-23/h9-10,12,14H,3-8,11,13H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyZRSQGYPVEPEPPV-UHFFFAOYSA-N
MW484.58 g/mol
LogP2.89
Rot. Bonds9

About N-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide

N-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide (PubChem CID 22333756) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide
PubChem CID22333756
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC NameN-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide
SMILESCOc1ccc(NC(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)c(OC)c1
InChIInChI=1S/C24H28N4O5S/c1-32-15-9-10-17(18(12-15)33-2)27-20(29)8-5-11-25-21(30)13-28-14-26-23-22(24(28)31)16-6-3-4-7-19(16)34-23/h9-10,12,14H,3-8,11,13H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyZRSQGYPVEPEPPV-UHFFFAOYSA-N
XLogP2.89
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 17493210
N-(2-chloro-4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide
CID 22333758
N-(2,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 1078217
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1193604
N-(4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide
CID 22333752
N-butyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 2076464
N-(3-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1091394
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 5451883
ethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate
CID 46503216
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 6283890
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55654364
N-(2,4-dichlorophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629377

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide (CID 22333756) is N-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide is COc1ccc(NC(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide?
The InChIKey is ZRSQGYPVEPEPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-32-15-9-10-17(18(12-15)33-2)27-20(29)8-5-11-25-21(30)13-28-14-26-23-22(24(28)31)16-6-3-4-7-19(16)34-23/h9-10,12,14H,3-8,11,13H2,1-2H3,(H,25,30)(H,27,29).
What are the key properties of N-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide?
N-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide has a molecular weight of 484.58 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide is sourced from PubChem (CID 22333756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).