N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

C27H24N4O2S — CID 16816801

IUPACN-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(SCC(=O)NCc3ccccc3)nc3c([nH]c4ccccc43)c2=O)c1C
InChIInChI=1S/C27H24N4O2S/c1-17-9-8-14-22(18(17)2)31-26(33)25-24(20-12-6-7-13-21(20)29-25)30-27(31)34-16-23(32)28-15-19-10-4-3-5-11-19/h3-14,29H,15-16H2,1-2H3,(H,28,32)
InChIKeyPADSDLHWHYDZSO-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.89
Rot. Bonds6

About N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 16816801) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
PubChem CID16816801
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC NameN-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(SCC(=O)NCc3ccccc3)nc3c([nH]c4ccccc43)c2=O)c1C
InChIInChI=1S/C27H24N4O2S/c1-17-9-8-14-22(18(17)2)31-26(33)25-24(20-12-6-7-13-21(20)29-25)30-27(31)34-16-23(32)28-15-19-10-4-3-5-11-19/h3-14,29H,15-16H2,1-2H3,(H,28,32)
InChIKeyPADSDLHWHYDZSO-UHFFFAOYSA-N
XLogP4.89
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16816768
2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7501406
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 16816423
N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816808
3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936369
N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155991
N-cyclopentyl-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816457
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 16807914
N-(2,4-dimethylphenyl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816429
methyl 4-[[2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 16816453
N-(1,3-benzothiazol-2-yl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816466
N-(2,3-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156133

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 16816801) is N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is Cc1cccc(-n2c(SCC(=O)NCc3ccccc3)nc3c([nH]c4ccccc43)c2=O)c1C.
What is the InChIKey of N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The InChIKey is PADSDLHWHYDZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-17-9-8-14-22(18(17)2)31-26(33)25-24(20-12-6-7-13-21(20)29-25)30-27(31)34-16-23(32)28-15-19-10-4-3-5-11-19/h3-14,29H,15-16H2,1-2H3,(H,28,32).
What are the key properties of N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 468.58 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16816801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).