12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

C38H21N3OS — CID 129290134

IUPAC12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
SMILESc1ccc(-c2nc(-n3c4ccc5ccccc5c4c4c5oc6ccccc6c5ccc43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C38H21N3OS/c1-2-11-23(12-3-1)34-37-35(27-15-7-9-17-31(27)43-37)40-38(39-34)41-28-20-18-22-10-4-5-13-24(22)32(28)33-29(41)21-19-26-25-14-6-8-16-30(25)42-36(26)33/h1-21H
InChIKeyVHSCIAWRPTZIQT-UHFFFAOYSA-N
MW567.67 g/mol
LogP10.66
Rot. Bonds2

About 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (PubChem CID 129290134) has the molecular formula C38H21N3OS and a molecular weight of 567.67 g/mol. Its IUPAC name is 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
PubChem CID129290134
Molecular FormulaC38H21N3OS
Molecular Weight567.67 g/mol
Exact Mass567.14
IUPAC Name12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
SMILESc1ccc(-c2nc(-n3c4ccc5ccccc5c4c4c5oc6ccccc6c5ccc43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C38H21N3OS/c1-2-11-23(12-3-1)34-37-35(27-15-7-9-17-31(27)43-37)40-38(39-34)41-28-20-18-22-10-4-5-13-24(22)32(28)33-29(41)21-19-26-25-14-6-8-16-30(25)42-36(26)33/h1-21H
InChIKeyVHSCIAWRPTZIQT-UHFFFAOYSA-N
XLogP10.66
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The IUPAC name of 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (CID 129290134) is 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.
What is the SMILES notation for 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The canonical SMILES for 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is c1ccc(-c2nc(-n3c4ccc5ccccc5c4c4c5oc6ccccc6c5ccc43)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The InChIKey is VHSCIAWRPTZIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3OS/c1-2-11-23(12-3-1)34-37-35(27-15-7-9-17-31(27)43-37)40-38(39-34)41-28-20-18-22-10-4-5-13-24(22)32(28)33-29(41)21-19-26-25-14-6-8-16-30(25)42-36(26)33/h1-21H.
What are the key properties of 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene has a molecular weight of 567.67 g/mol, XLogP of 10.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 129290134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).