4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

C30H26BrN7O6S2 — CID 136815976

IUPAC4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
SMILESCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nc3c(cnn3-c3ccc(S(N)(=O)=O)cc3)c(=O)[nH]2)c1OC
InChIInChI=1S/C30H26BrN7O6S2/c1-43-25-5-3-4-21(27(25)44-2)24-14-23(17-6-8-18(31)9-7-17)36-38(24)26(39)16-45-30-34-28-22(29(40)35-30)15-33-37(28)19-10-12-20(13-11-19)46(32,41)42/h3-13,15,24H,14,16H2,1-2H3,(H2,32,41,42)(H,34,35,40)/t24-/m0/s1
InChIKeyCFKQAWPMLNQDAC-DEOSSOPVSA-N
MW724.62 g/mol
LogP4.01
Rot. Bonds9

About 4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (PubChem CID 136815976) has the molecular formula C30H26BrN7O6S2 and a molecular weight of 724.62 g/mol. Its IUPAC name is 4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
PubChem CID136815976
Molecular FormulaC30H26BrN7O6S2
Molecular Weight724.62 g/mol
Exact Mass723.06
IUPAC Name4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
SMILESCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nc3c(cnn3-c3ccc(S(N)(=O)=O)cc3)c(=O)[nH]2)c1OC
InChIInChI=1S/C30H26BrN7O6S2/c1-43-25-5-3-4-21(27(25)44-2)24-14-23(17-6-8-18(31)9-7-17)36-38(24)26(39)16-45-30-34-28-22(29(40)35-30)15-33-37(28)19-10-12-20(13-11-19)46(32,41)42/h3-13,15,24H,14,16H2,1-2H3,(H2,32,41,42)(H,34,35,40)/t24-/m0/s1
InChIKeyCFKQAWPMLNQDAC-DEOSSOPVSA-N
XLogP4.01
TPSA174.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.62
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (CID 136815976) is 4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is COc1cccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nc3c(cnn3-c3ccc(S(N)(=O)=O)cc3)c(=O)[nH]2)c1OC.
What is the InChIKey of 4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The InChIKey is CFKQAWPMLNQDAC-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H26BrN7O6S2/c1-43-25-5-3-4-21(27(25)44-2)24-14-23(17-6-8-18(31)9-7-17)36-38(24)26(39)16-45-30-34-28-22(29(40)35-30)15-33-37(28)19-10-12-20(13-11-19)46(32,41)42/h3-13,15,24H,14,16H2,1-2H3,(H2,32,41,42)(H,34,35,40)/t24-/m0/s1.
What are the key properties of 4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide has a molecular weight of 724.62 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 136815976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).