N-(furan-2-ylmethyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide

C24H24N4O4S2 — CID 2009461

IUPACN-(furan-2-ylmethyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3sc4c(c3c2=O)CCN(C)C4)cc1
InChIInChI=1S/C24H24N4O4S2/c1-27-10-9-18-19(13-27)34-22-21(18)23(30)28(15-5-7-16(31-2)8-6-15)24(26-22)33-14-20(29)25-12-17-4-3-11-32-17/h3-8,11H,9-10,12-14H2,1-2H3,(H,25,29)
InChIKeyQZRRUQGPNKCLRQ-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.45
Rot. Bonds7

About N-(furan-2-ylmethyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide (PubChem CID 2009461) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
PubChem CID2009461
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC NameN-(furan-2-ylmethyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3sc4c(c3c2=O)CCN(C)C4)cc1
InChIInChI=1S/C24H24N4O4S2/c1-27-10-9-18-19(13-27)34-22-21(18)23(30)28(15-5-7-16(31-2)8-6-15)24(26-22)33-14-20(29)25-12-17-4-3-11-32-17/h3-8,11H,9-10,12-14H2,1-2H3,(H,25,29)
InChIKeyQZRRUQGPNKCLRQ-UHFFFAOYSA-N
XLogP3.45
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(furan-2-ylmethyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide with MolForge

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Related Compounds

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CID 3516389
2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-furylmethyl)acetamide
CID 829482
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-(3-furan-2-ylmethyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 644403
2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 662341
2-[3-(2-furanylmethyl)-4-imino-6,6-dimethyl-2-oxo-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-1-yl]-N-phenylacetamide
CID 665698
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CID 1071174
N-[(furan-2-yl)methyl]-2-({3-[(furan-2-yl)methyl]-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}sulfanyl)acetamide
CID 1249408
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CID 1292507
2-(ethylsulfanyl)-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1420720
3-(4-methoxyphenyl)-7-methyl-2-(propylsulfanyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1561558
Ethyl {[3-(4-ethoxyphenyl)-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate
CID 1840798

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide (CID 2009461) is N-(furan-2-ylmethyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3sc4c(c3c2=O)CCN(C)C4)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide?
The InChIKey is QZRRUQGPNKCLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-27-10-9-18-19(13-27)34-22-21(18)23(30)28(15-5-7-16(31-2)8-6-15)24(26-22)33-14-20(29)25-12-17-4-3-11-32-17/h3-8,11H,9-10,12-14H2,1-2H3,(H,25,29).
What are the key properties of N-(furan-2-ylmethyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide has a molecular weight of 496.61 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 2009461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).