N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

C22H17FN6O2S2 — CID 2156214

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)s1
InChIInChI=1S/C22H17FN6O2S2/c1-2-17-27-28-21(33-17)25-16(30)11-32-22-26-18-14-5-3-4-6-15(14)24-19(18)20(31)29(22)13-9-7-12(23)8-10-13/h3-10,24H,2,11H2,1H3,(H,25,28,30)
InChIKeyRPWIGXSMQSYTAT-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.15
Rot. Bonds6

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 2156214) has the molecular formula C22H17FN6O2S2 and a molecular weight of 480.55 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
PubChem CID2156214
Molecular FormulaC22H17FN6O2S2
Molecular Weight480.55 g/mol
Exact Mass480.08
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)s1
InChIInChI=1S/C22H17FN6O2S2/c1-2-17-27-28-21(33-17)25-16(30)11-32-22-26-18-14-5-3-4-6-15(14)24-19(18)20(31)29(22)13-9-7-12(23)8-10-13/h3-10,24H,2,11H2,1H3,(H,25,28,30)
InChIKeyRPWIGXSMQSYTAT-UHFFFAOYSA-N
XLogP4.15
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 2156214) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is CCc1nnc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The InChIKey is RPWIGXSMQSYTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2S2/c1-2-17-27-28-21(33-17)25-16(30)11-32-22-26-18-14-5-3-4-6-15(14)24-19(18)20(31)29(22)13-9-7-12(23)8-10-13/h3-10,24H,2,11H2,1H3,(H,25,28,30).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 480.55 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2156214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).