3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal

C21H22ClN3O2S — CID 91807032

IUPAC3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal
SMILESCOc1ccc(CNc2nc(CCC=O)nc3sc4c(c23)CCCC4)cc1Cl
InChIInChI=1S/C21H22ClN3O2S/c1-27-16-9-8-13(11-15(16)22)12-23-20-19-14-5-2-3-6-17(14)28-21(19)25-18(24-20)7-4-10-26/h8-11H,2-7,12H2,1H3,(H,23,24,25)
InChIKeyGJMKZLFYSXZOLP-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.98
Rot. Bonds7

About 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal

3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal (PubChem CID 91807032) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal.

Molecular Properties

Compound Name3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal
PubChem CID91807032
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal
SMILESCOc1ccc(CNc2nc(CCC=O)nc3sc4c(c23)CCCC4)cc1Cl
InChIInChI=1S/C21H22ClN3O2S/c1-27-16-9-8-13(11-15(16)22)12-23-20-19-14-5-2-3-6-17(14)28-21(19)25-18(24-20)7-4-10-26/h8-11H,2-7,12H2,1H3,(H,23,24,25)
InChIKeyGJMKZLFYSXZOLP-UHFFFAOYSA-N
XLogP4.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile
CID 15432463
1-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-(2-hydroxypropyl)amino]propan-2-ol
CID 10185622
N-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18687014
N-(2H-azepin-5-yl)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methanesulfonamide
CID 142149877
N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid
CID 67554009
2-[2-[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid
CID 23497448
methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate
CID 18378934
7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid
CID 18378891
ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate
CID 15512592
N-[(2,5-dimethoxyphenyl)methyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55545151
2-[2-[4-[(2,4-dichlorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid
CID 23497410
N-[(4-methoxyphenyl)methyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2395820

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal?
The IUPAC name of 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal (CID 91807032) is 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal.
What is the SMILES notation for 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal?
The canonical SMILES for 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal is COc1ccc(CNc2nc(CCC=O)nc3sc4c(c23)CCCC4)cc1Cl.
What is the InChIKey of 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal?
The InChIKey is GJMKZLFYSXZOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-27-16-9-8-13(11-15(16)22)12-23-20-19-14-5-2-3-6-17(14)28-21(19)25-18(24-20)7-4-10-26/h8-11H,2-7,12H2,1H3,(H,23,24,25).
What are the key properties of 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal?
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal has a molecular weight of 415.95 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal is sourced from PubChem (CID 91807032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).