14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene

C42H23N3S2 — CID 134224628

IUPAC14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene
SMILESc1ccc(-c2nc3sc4ccccc4c3nc2-n2c3cc4c(cc3c3c5ccccc5ccc32)sc2c3ccccc3ccc42)cc1
InChIInChI=1S/C42H23N3S2/c1-2-12-26(13-3-1)38-41(43-39-30-16-8-9-17-35(30)47-42(39)44-38)45-33-21-19-24-10-4-6-14-27(24)37(33)32-23-36-31(22-34(32)45)29-20-18-25-11-5-7-15-28(25)40(29)46-36/h1-23H
InChIKeyRKOYVHOFHYWKIY-UHFFFAOYSA-N
MW633.80 g/mol
LogP12.28
Rot. Bonds2

About 14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene

14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene (PubChem CID 134224628) has the molecular formula C42H23N3S2 and a molecular weight of 633.80 g/mol. Its IUPAC name is 14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene
PubChem CID134224628
Molecular FormulaC42H23N3S2
Molecular Weight633.80 g/mol
Exact Mass633.13
IUPAC Name14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene
SMILESc1ccc(-c2nc3sc4ccccc4c3nc2-n2c3cc4c(cc3c3c5ccccc5ccc32)sc2c3ccccc3ccc42)cc1
InChIInChI=1S/C42H23N3S2/c1-2-12-26(13-3-1)38-41(43-39-30-16-8-9-17-35(30)47-42(39)44-38)45-33-21-19-24-10-4-6-14-27(24)37(33)32-23-36-31(22-34(32)45)29-20-18-25-11-5-7-15-28(25)40(29)46-36/h1-23H
InChIKeyRKOYVHOFHYWKIY-UHFFFAOYSA-N
XLogP12.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?
The IUPAC name of 14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene (CID 134224628) is 14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene is c1ccc(-c2nc3sc4ccccc4c3nc2-n2c3cc4c(cc3c3c5ccccc5ccc32)sc2c3ccccc3ccc42)cc1.
What is the InChIKey of 14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?
The InChIKey is RKOYVHOFHYWKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3S2/c1-2-12-26(13-3-1)38-41(43-39-30-16-8-9-17-35(30)47-42(39)44-38)45-33-21-19-24-10-4-6-14-27(24)37(33)32-23-36-31(22-34(32)45)29-20-18-25-11-5-7-15-28(25)40(29)46-36/h1-23H.
What are the key properties of 14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?
14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene has a molecular weight of 633.80 g/mol, XLogP of 12.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 134224628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).