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

C30H30N4O3S — CID 4586009

IUPACN-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C30H30N4O3S/c1-3-5-8-20-11-13-21(14-12-20)31-26(35)19-38-30-33-27-24-9-6-7-10-25(24)32-28(27)29(36)34(30)22-15-17-23(18-16-22)37-4-2/h6-7,9-18,32H,3-5,8,19H2,1-2H3,(H,31,35)
InChIKeyYHYREMKFFUNGPN-UHFFFAOYSA-N
MW526.66 g/mol
LogP6.34
Rot. Bonds10

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

N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 4586009) has the molecular formula C30H30N4O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
PubChem CID4586009
Molecular FormulaC30H30N4O3S
Molecular Weight526.66 g/mol
Exact Mass526.20
IUPAC NameN-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C30H30N4O3S/c1-3-5-8-20-11-13-21(14-12-20)31-26(35)19-38-30-33-27-24-9-6-7-10-25(24)32-28(27)29(36)34(30)22-15-17-23(18-16-22)37-4-2/h6-7,9-18,32H,3-5,8,19H2,1-2H3,(H,31,35)
InChIKeyYHYREMKFFUNGPN-UHFFFAOYSA-N
XLogP6.34
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-butylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4638202
2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 2156177
N-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936155
N-(4-butylphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4120646
2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2156131
ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4674620
2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3369629
2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5091256
2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5056422
N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156253
N-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4184006
ethyl 4-[[2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4174476

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 4586009) is N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is CCCCc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(OCC)cc2)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The InChIKey is YHYREMKFFUNGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3S/c1-3-5-8-20-11-13-21(14-12-20)31-26(35)19-38-30-33-27-24-9-6-7-10-25(24)32-28(27)29(36)34(30)22-15-17-23(18-16-22)37-4-2/h6-7,9-18,32H,3-5,8,19H2,1-2H3,(H,31,35).
What are the key properties of N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 526.66 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4586009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).