N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide

C22H22N4O5S — CID 50840325

IUPACN-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3c2[nH]c2cc(OC)c(OC)cc23)c(OC)c1
InChIInChI=1S/C22H22N4O5S/c1-28-12-5-6-14(16(7-12)29-2)25-19(27)10-32-22-21-20(23-11-24-22)13-8-17(30-3)18(31-4)9-15(13)26-21/h5-9,11,26H,10H2,1-4H3,(H,25,27)
InChIKeyTVWYCZSVWPWJGX-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.88
Rot. Bonds8

About N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide

N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide (PubChem CID 50840325) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
PubChem CID50840325
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3c2[nH]c2cc(OC)c(OC)cc23)c(OC)c1
InChIInChI=1S/C22H22N4O5S/c1-28-12-5-6-14(16(7-12)29-2)25-19(27)10-32-22-21-20(23-11-24-22)13-8-17(30-3)18(31-4)9-15(13)26-21/h5-9,11,26H,10H2,1-4H3,(H,25,27)
InChIKeyTVWYCZSVWPWJGX-UHFFFAOYSA-N
XLogP3.88
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 46395892
2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 46395883
N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395934
N-(2,4-dimethoxyphenyl)-2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 6459909
N-(4-methoxyphenyl)-2-[(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395755
N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395708
N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395684
N-(2,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 18561790
2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 53073764
N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395816
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 53028303
N-(4-fluorophenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395820

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide (CID 50840325) is N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2ncnc3c2[nH]c2cc(OC)c(OC)cc23)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide?
The InChIKey is TVWYCZSVWPWJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-28-12-5-6-14(16(7-12)29-2)25-19(27)10-32-22-21-20(23-11-24-22)13-8-17(30-3)18(31-4)9-15(13)26-21/h5-9,11,26H,10H2,1-4H3,(H,25,27).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide has a molecular weight of 454.51 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 50840325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).