N-(furan-2-ylmethyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide

C20H17N5O3S — CID 16802693

IUPACN-(furan-2-ylmethyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
SMILESO=C(CC1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCc1ccco1
InChIInChI=1S/C20H17N5O3S/c26-17(21-10-15-7-4-8-28-15)9-14-12-29-20-23-18-16(19(27)24(14)20)11-22-25(18)13-5-2-1-3-6-13/h1-8,11,14H,9-10,12H2,(H,21,26)
InChIKeyFAANOQQRVKMHRY-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.53
Rot. Bonds5

About N-(furan-2-ylmethyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide

N-(furan-2-ylmethyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide (PubChem CID 16802693) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
PubChem CID16802693
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC NameN-(furan-2-ylmethyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
SMILESO=C(CC1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCc1ccco1
InChIInChI=1S/C20H17N5O3S/c26-17(21-10-15-7-4-8-28-15)9-14-12-29-20-23-18-16(19(27)24(14)20)11-22-25(18)13-5-2-1-3-6-13/h1-8,11,14H,9-10,12H2,(H,21,26)
InChIKeyFAANOQQRVKMHRY-UHFFFAOYSA-N
XLogP2.53
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide (CID 16802693) is N-(furan-2-ylmethyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide is O=C(CC1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide?
The InChIKey is FAANOQQRVKMHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c26-17(21-10-15-7-4-8-28-15)9-14-12-29-20-23-18-16(19(27)24(14)20)11-22-25(18)13-5-2-1-3-6-13/h1-8,11,14H,9-10,12H2,(H,21,26).
What are the key properties of N-(furan-2-ylmethyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide?
N-(furan-2-ylmethyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide has a molecular weight of 407.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide is sourced from PubChem (CID 16802693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).