14-benzyl-13-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

C23H23N3O2S — CID 2959420

IUPAC14-benzyl-13-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccccc1
InChIInChI=1S/C23H23N3O2S/c1-4-18-25-19-16-10-15-13-28-23(2,3)11-17(15)24-21(16)29-20(19)22(27)26(18)12-14-8-6-5-7-9-14/h5-10H,4,11-13H2,1-3H3
InChIKeyUOFNJMXRPWEHEW-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.47
Rot. Bonds3

About 14-benzyl-13-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

14-benzyl-13-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (PubChem CID 2959420) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 14-benzyl-13-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name14-benzyl-13-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
PubChem CID2959420
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name14-benzyl-13-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccccc1
InChIInChI=1S/C23H23N3O2S/c1-4-18-25-19-16-10-15-13-28-23(2,3)11-17(15)24-21(16)29-20(19)22(27)26(18)12-14-8-6-5-7-9-14/h5-10H,4,11-13H2,1-3H3
InChIKeyUOFNJMXRPWEHEW-UHFFFAOYSA-N
XLogP4.47
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 14-benzyl-13-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxamide
CID 770990
1-amino-8,8-dimethyl-5-morpholino-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxamide
CID 1097656
9-Amino-5-isopropyl-2,2-dimethyl-1,4-dihydro-2H,9H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-one
CID 931282
2-Allyl-3,8,8-trimethyl-8,9-dihydro-2H,6H-7-oxa-11-thia-2,4,10-triaza-benzo[b]fluoren-1-one
CID 753338
N-(7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridin-3-yl)benzamide
CID 917057
2,2-dimethyl-5-phenyl-10-thioxo-4,9,10,11-tetrahydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8(2H)-one
CID 1395543
2,2,10-Trimethyl-5-morpholin-4-yl-8-phenyl-1,4-dihydro-2H-3-oxa-7-thia-6,11-diaza-benzo[c]fluorene-9-carboxylic acid
CID 1831123
3-amino-N-(2-hydroxyethyl)-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxamide
CID 3149183
ethyl 3-amino-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxylate
CID 712868
2-ethyl-3-(2-furylmethyl)-8,8-dimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 1416241
1-amino-8,8-dimethyl-5-morpholino-N-phenyl-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxamide
CID 3722012
15-Ethyl-4,4-dimethyl-8-morpholin-4-yl-5,14-dioxa-11-thia-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 658553

Frequently Asked Questions

What is the IUPAC name of 14-benzyl-13-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The IUPAC name of 14-benzyl-13-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (CID 2959420) is 14-benzyl-13-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.
What is the SMILES notation for 14-benzyl-13-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The canonical SMILES for 14-benzyl-13-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is CCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccccc1.
What is the InChIKey of 14-benzyl-13-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The InChIKey is UOFNJMXRPWEHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-4-18-25-19-16-10-15-13-28-23(2,3)11-17(15)24-21(16)29-20(19)22(27)26(18)12-14-8-6-5-7-9-14/h5-10H,4,11-13H2,1-3H3.
What are the key properties of 14-benzyl-13-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
14-benzyl-13-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one has a molecular weight of 405.52 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-benzyl-13-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is sourced from PubChem (CID 2959420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).