2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide

C29H28N4O4S — CID 22423832

IUPAC2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nc2c3cc(OC)ccc3n(C)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C29H28N4O4S/c1-4-37-24-13-9-8-12-22(24)30-25(34)18-38-29-31-26-21-16-20(36-3)14-15-23(21)32(2)27(26)28(35)33(29)17-19-10-6-5-7-11-19/h5-16H,4,17-18H2,1-3H3,(H,30,34)
InChIKeyWGCWDXNNDOXTJQ-UHFFFAOYSA-N
MW528.63 g/mol
LogP5.07
Rot. Bonds9

About 2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide

2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide (PubChem CID 22423832) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
PubChem CID22423832
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC Name2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nc2c3cc(OC)ccc3n(C)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C29H28N4O4S/c1-4-37-24-13-9-8-12-22(24)30-25(34)18-38-29-31-26-21-16-20(36-3)14-15-23(21)32(2)27(26)28(35)33(29)17-19-10-6-5-7-11-19/h5-16H,4,17-18H2,1-3H3,(H,30,34)
InChIKeyWGCWDXNNDOXTJQ-UHFFFAOYSA-N
XLogP5.07
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-ethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921933
N-tert-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
CID 50834645
N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
CID 50834568
N-[(2S)-butan-2-yl]-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
CID 92896963
2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 53050237
2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 3214175
N-(2-ethoxyphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329894
N-(2-ethoxyphenyl)-2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50819771
N-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 98485301
2-[(3-benzyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 20882336
N-(2-ethoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4781935
2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3985166

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide?
The IUPAC name of 2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide (CID 22423832) is 2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide?
The canonical SMILES for 2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)CSc1nc2c3cc(OC)ccc3n(C)c2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide?
The InChIKey is WGCWDXNNDOXTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-4-37-24-13-9-8-12-22(24)30-25(34)18-38-29-31-26-21-16-20(36-3)14-15-23(21)32(2)27(26)28(35)33(29)17-19-10-6-5-7-11-19/h5-16H,4,17-18H2,1-3H3,(H,30,34).
What are the key properties of 2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide?
2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide has a molecular weight of 528.63 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 22423832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).