2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide

C25H20BrN5O2S2 — CID 1285029

IUPAC2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CCCC3)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C25H20BrN5O2S2/c26-15-6-9-17(10-7-15)31-24(33)22-18-3-1-2-4-20(18)35-23(22)29-25(31)34-13-21(32)28-16-8-5-14-12-27-30-19(14)11-16/h5-12H,1-4,13H2,(H,27,30)(H,28,32)
InChIKeyQEDVHOFEIGPQDM-UHFFFAOYSA-N
MW566.51 g/mol
LogP5.70
Rot. Bonds5

About 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide

2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide (PubChem CID 1285029) has the molecular formula C25H20BrN5O2S2 and a molecular weight of 566.51 g/mol. Its IUPAC name is 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide
PubChem CID1285029
Molecular FormulaC25H20BrN5O2S2
Molecular Weight566.51 g/mol
Exact Mass565.02
IUPAC Name2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CCCC3)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C25H20BrN5O2S2/c26-15-6-9-17(10-7-15)31-24(33)22-18-3-1-2-4-20(18)35-23(22)29-25(31)34-13-21(32)28-16-8-5-14-12-27-30-19(14)11-16/h5-12H,1-4,13H2,(H,27,30)(H,28,32)
InChIKeyQEDVHOFEIGPQDM-UHFFFAOYSA-N
XLogP5.70
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide with MolForge

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Related Compounds

2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1400931
methyl 4-[[2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 5165188
2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3622340
N-(4-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1384585
2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 5171119
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3731831
N-(4-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2383568
2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 23736255
N-(3-chlorophenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3135511
4-[[2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3512341
N-[(E)-1-(4-bromophenyl)ethylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 6129212
N-(3,5-dimethoxyphenyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 986159

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide?
The IUPAC name of 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide (CID 1285029) is 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide.
What is the SMILES notation for 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide?
The canonical SMILES for 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CCCC3)Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide?
The InChIKey is QEDVHOFEIGPQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN5O2S2/c26-15-6-9-17(10-7-15)31-24(33)22-18-3-1-2-4-20(18)35-23(22)29-25(31)34-13-21(32)28-16-8-5-14-12-27-30-19(14)11-16/h5-12H,1-4,13H2,(H,27,30)(H,28,32).
What are the key properties of 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide?
2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide has a molecular weight of 566.51 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide is sourced from PubChem (CID 1285029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).