1-benzothiophen-2-yl-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl]methanone

C35H30N2O2S — CID 57410596

IUPAC1-benzothiophen-2-yl-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl]methanone
SMILESC[C@H]1CC[C@H]2[C@H](C1)c1c(c3ccccc3c3nc4ccc(C(=O)c5cc6ccccc6s5)cc4nc13)OC2(C)C
InChIInChI=1S/C35H30N2O2S/c1-19-12-14-25-24(16-19)30-32-31(22-9-5-6-10-23(22)34(30)39-35(25,2)3)36-26-15-13-21(17-27(26)37-32)33(38)29-18-20-8-4-7-11-28(20)40-29/h4-11,13,15,17-19,24-25H,12,14,16H2,1-3H3/t19-,24-,25-/m0/s1
InChIKeyNQTOLKPRLLCSNL-LQGLAIQGSA-N
MW542.70 g/mol
LogP9.07
Rot. Bonds2

About 1-benzothiophen-2-yl-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl]methanone

1-benzothiophen-2-yl-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl]methanone (PubChem CID 57410596) has the molecular formula C35H30N2O2S and a molecular weight of 542.70 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl]methanone
PubChem CID57410596
Molecular FormulaC35H30N2O2S
Molecular Weight542.70 g/mol
Exact Mass542.20
IUPAC Name1-benzothiophen-2-yl-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl]methanone
SMILESC[C@H]1CC[C@H]2[C@H](C1)c1c(c3ccccc3c3nc4ccc(C(=O)c5cc6ccccc6s5)cc4nc13)OC2(C)C
InChIInChI=1S/C35H30N2O2S/c1-19-12-14-25-24(16-19)30-32-31(22-9-5-6-10-23(22)34(30)39-35(25,2)3)36-26-15-13-21(17-27(26)37-32)33(38)29-18-20-8-4-7-11-28(20)40-29/h4-11,13,15,17-19,24-25H,12,14,16H2,1-3H3/t19-,24-,25-/m0/s1
InChIKeyNQTOLKPRLLCSNL-LQGLAIQGSA-N
XLogP9.07
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl]methanone (CID 57410596) is 1-benzothiophen-2-yl-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl]methanone is C[C@H]1CC[C@H]2[C@H](C1)c1c(c3ccccc3c3nc4ccc(C(=O)c5cc6ccccc6s5)cc4nc13)OC2(C)C.
What is the InChIKey of 1-benzothiophen-2-yl-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl]methanone?
The InChIKey is NQTOLKPRLLCSNL-LQGLAIQGSA-N. The full InChI is InChI=1S/C35H30N2O2S/c1-19-12-14-25-24(16-19)30-32-31(22-9-5-6-10-23(22)34(30)39-35(25,2)3)36-26-15-13-21(17-27(26)37-32)33(38)29-18-20-8-4-7-11-28(20)40-29/h4-11,13,15,17-19,24-25H,12,14,16H2,1-3H3/t19-,24-,25-/m0/s1.
What are the key properties of 1-benzothiophen-2-yl-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl]methanone?
1-benzothiophen-2-yl-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl]methanone has a molecular weight of 542.70 g/mol, XLogP of 9.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl]methanone is sourced from PubChem (CID 57410596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).