3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline

C61H62Cl3N11O12S2 — CID 157346461

IUPAC3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline
SMILESCOc1cc(N)cc(OC)c1OC.COc1cc(NC(=O)c2cccc(CCl)c2)cc(OC)c1OC.COc1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC.O=C(Cl)c1cccc(CCl)c1.S=c1nc[nH]c2[nH]ncc12
InChIInChI=1S/C22H21N5O4S.C17H18ClNO4.C9H13NO3.C8H6Cl2O.C5H4N4S/c1-29-17-8-15(9-18(30-2)19(17)31-3)26-21(28)14-6-4-5-13(7-14)11-32-22-16-10-25-27-20(16)23-12-24-22;1-21-14-8-13(9-15(22-2)16(14)23-3)19-17(20)12-6-4-5-11(7-12)10-18;1-11-7-4-6(10)5-8(12-2)9(7)13-3;9-5-6-2-1-3-7(4-6)8(10)11;10-5-3-1-8-9-4(3)6-2-7-5/h4-10,12H,11H2,1-3H3,(H,26,28)(H,23,24,25,27);4-9H,10H2,1-3H3,(H,19,20);4-5H,10H2,1-3H3;1-4H,5H2;1-2H,(H2,6,7,8,9,10)
InChIKeyBHAJXGIKFQVVND-UHFFFAOYSA-N
MW1311.72 g/mol
LogP12.74
Rot. Bonds19

About 3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline

3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline (PubChem CID 157346461) has the molecular formula C61H62Cl3N11O12S2 and a molecular weight of 1311.72 g/mol. Its IUPAC name is 3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline.

Molecular Properties

Compound Name3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline
PubChem CID157346461
Molecular FormulaC61H62Cl3N11O12S2
Molecular Weight1311.72 g/mol
Exact Mass1309.31
IUPAC Name3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline
SMILESCOc1cc(N)cc(OC)c1OC.COc1cc(NC(=O)c2cccc(CCl)c2)cc(OC)c1OC.COc1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC.O=C(Cl)c1cccc(CCl)c1.S=c1nc[nH]c2[nH]ncc12
InChIInChI=1S/C22H21N5O4S.C17H18ClNO4.C9H13NO3.C8H6Cl2O.C5H4N4S/c1-29-17-8-15(9-18(30-2)19(17)31-3)26-21(28)14-6-4-5-13(7-14)11-32-22-16-10-25-27-20(16)23-12-24-22;1-21-14-8-13(9-15(22-2)16(14)23-3)19-17(20)12-6-4-5-11(7-12)10-18;1-11-7-4-6(10)5-8(12-2)9(7)13-3;9-5-6-2-1-3-7(4-6)8(10)11;10-5-3-1-8-9-4(3)6-2-7-5/h4-10,12H,11H2,1-3H3,(H,26,28)(H,23,24,25,27);4-9H,10H2,1-3H3,(H,19,20);4-5H,10H2,1-3H3;1-4H,5H2;1-2H,(H2,6,7,8,9,10)
InChIKeyBHAJXGIKFQVVND-UHFFFAOYSA-N
XLogP12.74
TPSA296.18 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001311.72
LogP ≤ 512.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 10275740
3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 18007715
N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597600
N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597606
N-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597609
N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597744
N-(4-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 157948161
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 159174624
N-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 159609171
4-acetamido-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3,4,5-trimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 159973793
CID 161016941
CID 161016941
CID 161995274
CID 161995274

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline?
The IUPAC name of 3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline (CID 157346461) is 3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline.
What is the SMILES notation for 3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline?
The canonical SMILES for 3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline is COc1cc(N)cc(OC)c1OC.COc1cc(NC(=O)c2cccc(CCl)c2)cc(OC)c1OC.COc1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC.O=C(Cl)c1cccc(CCl)c1.S=c1nc[nH]c2[nH]ncc12.
What is the InChIKey of 3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline?
The InChIKey is BHAJXGIKFQVVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S.C17H18ClNO4.C9H13NO3.C8H6Cl2O.C5H4N4S/c1-29-17-8-15(9-18(30-2)19(17)31-3)26-21(28)14-6-4-5-13(7-14)11-32-22-16-10-25-27-20(16)23-12-24-22;1-21-14-8-13(9-15(22-2)16(14)23-3)19-17(20)12-6-4-5-11(7-12)10-18;1-11-7-4-6(10)5-8(12-2)9(7)13-3;9-5-6-2-1-3-7(4-6)8(10)11;10-5-3-1-8-9-4(3)6-2-7-5/h4-10,12H,11H2,1-3H3,(H,26,28)(H,23,24,25,27);4-9H,10H2,1-3H3,(H,19,20);4-5H,10H2,1-3H3;1-4H,5H2;1-2H,(H2,6,7,8,9,10).
What are the key properties of 3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline?
3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline has a molecular weight of 1311.72 g/mol, XLogP of 12.74, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)benzoyl chloride;3-(chloromethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide;3,4,5-trimethoxyaniline is sourced from PubChem (CID 157346461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).