N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide

C25H24N4O4S — CID 135412481

IUPACN-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCC(=O)NCc4ccco4)[nH]c(=O)c32)cc1
InChIInChI=1S/C25H24N4O4S/c1-14-7-9-15(10-8-14)20-21-17(5-2-6-18(21)30)27-23-22(20)24(32)29-25(28-23)34-13-19(31)26-12-16-4-3-11-33-16/h3-4,7-11,20H,2,5-6,12-13H2,1H3,(H,26,31)(H2,27,28,29,32)
InChIKeyZWMXENLBUCBJMU-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.64
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide (PubChem CID 135412481) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide
PubChem CID135412481
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC NameN-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCC(=O)NCc4ccco4)[nH]c(=O)c32)cc1
InChIInChI=1S/C25H24N4O4S/c1-14-7-9-15(10-8-14)20-21-17(5-2-6-18(21)30)27-23-22(20)24(32)29-25(28-23)34-13-19(31)26-12-16-4-3-11-33-16/h3-4,7-11,20H,2,5-6,12-13H2,1H3,(H,26,31)(H2,27,28,29,32)
InChIKeyZWMXENLBUCBJMU-UHFFFAOYSA-N
XLogP3.64
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide (CID 135412481) is N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide is Cc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCC(=O)NCc4ccco4)[nH]c(=O)c32)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide?
The InChIKey is ZWMXENLBUCBJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-14-7-9-15(10-8-14)20-21-17(5-2-6-18(21)30)27-23-22(20)24(32)29-25(28-23)34-13-19(31)26-12-16-4-3-11-33-16/h3-4,7-11,20H,2,5-6,12-13H2,1H3,(H,26,31)(H2,27,28,29,32).
What are the key properties of N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide has a molecular weight of 476.56 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135412481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).