N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

C24H20N4O3S — CID 2156035

IUPACN-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C24H20N4O3S/c1-15-8-10-16(11-9-15)28-23(30)22-21(18-6-2-3-7-19(18)26-22)27-24(28)32-14-20(29)25-13-17-5-4-12-31-17/h2-12,26H,13-14H2,1H3,(H,25,29)
InChIKeyBSCMBBNEXORBRZ-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.18
Rot. Bonds6

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

N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 2156035) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
PubChem CID2156035
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC NameN-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C24H20N4O3S/c1-15-8-10-16(11-9-15)28-23(30)22-21(18-6-2-3-7-19(18)26-22)27-24(28)32-14-20(29)25-13-17-5-4-12-31-17/h2-12,26H,13-14H2,1H3,(H,25,29)
InChIKeyBSCMBBNEXORBRZ-UHFFFAOYSA-N
XLogP4.18
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 10971791
3-(furan-2-ylmethyl)-7-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 2048505
3-Furan-2-ylmethyl-7-methoxy-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 931915
9-methoxy-2,3-dihydro[1,3]thiazolo[3',2':1,2]pyrimido[5,4-b]indol-5(6H)-one
CID 1508760
N-Furan-2-ylmethyl-N-isopropyl-2-(2-phenyl-1H-indol-3-yl)-acetamide
CID 10156140
3-(furan-2-ylmethyl)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 658506
methyl 3-({[4-(furan-2-ylcarbonyl)piperazin-1-yl]acetyl}amino)-1H-indole-2-carboxylate
CID 664619
3-(furan-2-ylmethyl)-5-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
CID 666844
3-Furan-2-ylmethyl-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 915628
N-(3-methoxyphenyl)-2-(5-oxo-2,3-dihydro[1,3]thiazolo[3',2':1,2]pyrimido[5,4-b]indol-6(5H)-yl)acetamide
CID 1507363
N-(2-methoxyphenyl)-2-(5-oxo-2,3-dihydro[1,3]thiazolo[3',2':1,2]pyrimido[5,4-b]indol-6(5H)-yl)acetamide
CID 1507365
8-Fluoro-3-furan-2-ylmethyl-5-methyl-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 1861827

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 2156035) is N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c([nH]c4ccccc43)c2=O)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The InChIKey is BSCMBBNEXORBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-15-8-10-16(11-9-15)28-23(30)22-21(18-6-2-3-7-19(18)26-22)27-24(28)32-14-20(29)25-13-17-5-4-12-31-17/h2-12,26H,13-14H2,1H3,(H,25,29).
What are the key properties of N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 444.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2156035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).