2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

C22H18N4O5S2 — CID 31104620

IUPAC2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O5S2/c27-18(23-15-7-1-2-8-16(15)26(29)30)12-32-22-24-20-19(14-6-3-9-17(14)33-20)21(28)25(22)11-13-5-4-10-31-13/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,23,27)
InChIKeyXQBJFSRKSYKEGN-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.23
Rot. Bonds7

About 2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 31104620) has the molecular formula C22H18N4O5S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID31104620
Molecular FormulaC22H18N4O5S2
Molecular Weight482.54 g/mol
Exact Mass482.07
IUPAC Name2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O5S2/c27-18(23-15-7-1-2-8-16(15)26(29)30)12-32-22-24-20-19(14-6-3-9-17(14)33-20)21(28)25(22)11-13-5-4-10-31-13/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,23,27)
InChIKeyXQBJFSRKSYKEGN-UHFFFAOYSA-N
XLogP4.23
TPSA120.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluorophenyl)-2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3825058
2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3897500
2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3786838
2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2099278
3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7953831
3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17422349
N-(furan-2-ylmethyl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2886838
2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 37284627
2-(2-ethoxyethylsulfanyl)-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7953827
3-(furan-2-ylmethyl)-2-(oxan-2-ylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3392108
2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 50799781
N-(2-methyl-5-nitrophenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 99137971

Frequently Asked Questions

What is the IUPAC name of 2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 31104620) is 2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is XQBJFSRKSYKEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S2/c27-18(23-15-7-1-2-8-16(15)26(29)30)12-32-22-24-20-19(14-6-3-9-17(14)33-20)21(28)25(22)11-13-5-4-10-31-13/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,23,27).
What are the key properties of 2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 482.54 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 31104620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).