N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide

C21H23N3O4S2 — CID 37345534

IUPACN-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
SMILESCOc1ccc(OC)c(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1
InChIInChI=1S/C21H23N3O4S2/c1-27-12-6-7-15(28-2)14(10-12)22-18(25)8-9-29-11-17-23-20(26)19-13-4-3-5-16(13)30-21(19)24-17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyQQORTKSBJHRKTA-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.75
Rot. Bonds8

About N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide

N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide (PubChem CID 37345534) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
PubChem CID37345534
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC NameN-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
SMILESCOc1ccc(OC)c(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1
InChIInChI=1S/C21H23N3O4S2/c1-27-12-6-7-15(28-2)14(10-12)22-18(25)8-9-29-11-17-23-20(26)19-13-4-3-5-16(13)30-21(19)24-17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyQQORTKSBJHRKTA-UHFFFAOYSA-N
XLogP3.75
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide with MolForge

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Related Compounds

N-(2-methoxy-5-methylphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26721897
N-(5-chloro-2,4-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 24514320
N-(4-methoxyphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26719724
N-(2-fluoro-5-methylphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26645412
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide
CID 55333314
N-[(2-methoxy-4-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 55539886
N-(3-chloro-4-methoxyphenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 27255972
N-(3-methoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8928953
N'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide
CID 55619508
3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 26721334
N-(4-amino-3,5-dichlorophenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 55362883
N-[2-(4-chlorophenoxy)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 26663239

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide (CID 37345534) is N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide is COc1ccc(OC)c(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?
The InChIKey is QQORTKSBJHRKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-27-12-6-7-15(28-2)14(10-12)22-18(25)8-9-29-11-17-23-20(26)19-13-4-3-5-16(13)30-21(19)24-17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,22,25)(H,23,24,26).
What are the key properties of N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?
N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide has a molecular weight of 445.57 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 37345534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).