(2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one

C24H20N2O3S — CID 7095500

IUPAC(2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one
SMILESCOc1ccc2c(c1OC)C(=O)N1C[C@H](c3cccs3)c3c([nH]c4ccccc34)[C@H]21
InChIInChI=1S/C24H20N2O3S/c1-28-17-10-9-14-20(23(17)29-2)24(27)26-12-15(18-8-5-11-30-18)19-13-6-3-4-7-16(13)25-21(19)22(14)26/h3-11,15,22,25H,12H2,1-2H3/t15-,22+/m1/s1
InChIKeyMBTYOUHHAPXLTE-QRQCRPRQSA-N
MW416.50 g/mol
LogP4.94
Rot. Bonds3

About (2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one

(2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one (PubChem CID 7095500) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is (2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one.

Molecular Properties

Compound Name(2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one
PubChem CID7095500
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name(2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one
SMILESCOc1ccc2c(c1OC)C(=O)N1C[C@H](c3cccs3)c3c([nH]c4ccccc34)[C@H]21
InChIInChI=1S/C24H20N2O3S/c1-28-17-10-9-14-20(23(17)29-2)24(27)26-12-15(18-8-5-11-30-18)19-13-6-3-4-7-16(13)25-21(19)22(14)26/h3-11,15,22,25H,12H2,1-2H3/t15-,22+/m1/s1
InChIKeyMBTYOUHHAPXLTE-QRQCRPRQSA-N
XLogP4.94
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2R,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one
CID 7095499
(2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one
CID 7096513
(2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
CID 7094447
(2S,12R)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
CID 7094450
(2S,12S)-12-(1,3-benzodioxol-5-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
CID 7094504
4-[(1R,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol
CID 39902705
3-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 55667003
(3R,9bS)-6,7-dimethoxy-5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7002560
(3R,9bR)-6,7-dimethoxy-5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7002561
(1S)-16-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 162664349
(4R)-6,7-dimethoxy-4-thiophen-2-yl-3,4-dihydro-1H-quinolin-2-one
CID 707556
(6R,11bR)-6-(2,3-dimethoxyphenyl)-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-11b-carboxylate
CID 2405385

Frequently Asked Questions

What is the IUPAC name of (2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one?
The IUPAC name of (2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one (CID 7095500) is (2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one.
What is the SMILES notation for (2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one?
The canonical SMILES for (2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one is COc1ccc2c(c1OC)C(=O)N1C[C@H](c3cccs3)c3c([nH]c4ccccc34)[C@H]21.
What is the InChIKey of (2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one?
The InChIKey is MBTYOUHHAPXLTE-QRQCRPRQSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-28-17-10-9-14-20(23(17)29-2)24(27)26-12-15(18-8-5-11-30-18)19-13-6-3-4-7-16(13)25-21(19)22(14)26/h3-11,15,22,25H,12H2,1-2H3/t15-,22+/m1/s1.
What are the key properties of (2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one?
(2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one has a molecular weight of 416.50 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one is sourced from PubChem (CID 7095500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).