2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C23H26BrN5O4S — CID 53460482

IUPAC2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSC2=NC3NNCC3C(=O)N2c2ccccc2Br)cc1OC
InChIInChI=1S/C23H26BrN5O4S/c1-32-18-8-7-14(11-19(18)33-2)9-10-25-20(30)13-34-23-27-21-15(12-26-28-21)22(31)29(23)17-6-4-3-5-16(17)24/h3-8,11,15,21,26,28H,9-10,12-13H2,1-2H3,(H,25,30)
InChIKeyRDYVSSPGVKUZET-UHFFFAOYSA-N
MW548.46 g/mol
LogP2.31
Rot. Bonds8

About 2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 53460482) has the molecular formula C23H26BrN5O4S and a molecular weight of 548.46 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID53460482
Molecular FormulaC23H26BrN5O4S
Molecular Weight548.46 g/mol
Exact Mass547.09
IUPAC Name2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSC2=NC3NNCC3C(=O)N2c2ccccc2Br)cc1OC
InChIInChI=1S/C23H26BrN5O4S/c1-32-18-8-7-14(11-19(18)33-2)9-10-25-20(30)13-34-23-27-21-15(12-26-28-21)22(31)29(23)17-6-4-3-5-16(17)24/h3-8,11,15,21,26,28H,9-10,12-13H2,1-2H3,(H,25,30)
InChIKeyRDYVSSPGVKUZET-UHFFFAOYSA-N
XLogP2.31
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.46
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide with MolForge

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Related Compounds

2-[(2-butan-2-yl-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4305714
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 7437474
2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46369680
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1086609
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17440486
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1H-indol-3-ylsulfanyl)acetamide
CID 4608404
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide
CID 99660136
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667389
N-benzyl-3-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
CID 156610999
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2708596
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42493426
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 53460482) is 2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSC2=NC3NNCC3C(=O)N2c2ccccc2Br)cc1OC.
What is the InChIKey of 2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is RDYVSSPGVKUZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O4S/c1-32-18-8-7-14(11-19(18)33-2)9-10-25-20(30)13-34-23-27-21-15(12-26-28-21)22(31)29(23)17-6-4-3-5-16(17)24/h3-8,11,15,21,26,28H,9-10,12-13H2,1-2H3,(H,25,30).
What are the key properties of 2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 548.46 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 53460482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).