2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide

C23H20BrN3O3S — CID 3187977

IUPAC2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)CN=C(c2ccc(Br)cc2)c2c1sc1c2CCC1)NCc1ccco1
InChIInChI=1S/C23H20BrN3O3S/c24-15-8-6-14(7-9-15)22-21-17-4-1-5-18(17)31-23(21)27(20(29)12-26-22)13-19(28)25-11-16-3-2-10-30-16/h2-3,6-10H,1,4-5,11-13H2,(H,25,28)
InChIKeyCFPQPUUSIKWQET-UHFFFAOYSA-N
MW498.40 g/mol
LogP4.09
Rot. Bonds5

About 2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide

2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3187977) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is 2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID3187977
Molecular FormulaC23H20BrN3O3S
Molecular Weight498.40 g/mol
Exact Mass497.04
IUPAC Name2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)CN=C(c2ccc(Br)cc2)c2c1sc1c2CCC1)NCc1ccco1
InChIInChI=1S/C23H20BrN3O3S/c24-15-8-6-14(7-9-15)22-21-17-4-1-5-18(17)31-23(21)27(20(29)12-26-22)13-19(28)25-11-16-3-2-10-30-16/h2-3,6-10H,1,4-5,11-13H2,(H,25,28)
InChIKeyCFPQPUUSIKWQET-UHFFFAOYSA-N
XLogP4.09
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide with MolForge

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Related Compounds

methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate
CID 3742037
5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169696
13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 3170579
N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide
CID 46344489
2-(2,5-dioxopyrrolidin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 17034773
2-(3-amino-5-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-yl)-N-(furan-2-ylmethyl)acetamide
CID 53370085
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1308440
N-(4-fluorophenyl)-2-[5-(2-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide
CID 20956315
5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169715
N-(furan-2-ylmethyl)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 112779007
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 7272858
N-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 2705719

Frequently Asked Questions

What is the IUPAC name of 2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide (CID 3187977) is 2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide is O=C(CN1C(=O)CN=C(c2ccc(Br)cc2)c2c1sc1c2CCC1)NCc1ccco1.
What is the InChIKey of 2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is CFPQPUUSIKWQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c24-15-8-6-14(7-9-15)22-21-17-4-1-5-18(17)31-23(21)27(20(29)12-26-22)13-19(28)25-11-16-3-2-10-30-16/h2-3,6-10H,1,4-5,11-13H2,(H,25,28).
What are the key properties of 2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide?
2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 498.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3187977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).