19-(4-fluoro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-16-thia-1,19-diazaoctacyclo[18.10.1.02,18.03,8.09,17.010,15.024,31.025,30]hentriaconta-2(18),3,5,7,9(17),10,12,14,20,22,24(31),25,27,29-tetradecaene

C38H19FN4S2 — CID 163623642

IUPAC19-(4-fluoro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-16-thia-1,19-diazaoctacyclo[18.10.1.02,18.03,8.09,17.010,15.024,31.025,30]hentriaconta-2(18),3,5,7,9(17),10,12,14,20,22,24(31),25,27,29-tetradecaene
SMILESFc1nc(N2c3c(c4ccccc4c4c3sc3ccccc34)-n3c4ccccc4c4cccc2c43)nc2sc3ccccc3c12
InChIInChI=1S/C38H19FN4S2/c39-36-31-25-14-5-8-19-29(25)45-37(31)41-38(40-36)43-27-17-9-15-22-20-10-3-6-16-26(20)42(32(22)27)33-23-12-2-1-11-21(23)30-24-13-4-7-18-28(24)44-35(30)34(33)43/h1-19H
InChIKeyHQGFNRLSCRYLTO-UHFFFAOYSA-N
MW614.73 g/mol
LogP11.39
Rot. Bonds1

About 19-(4-fluoro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-16-thia-1,19-diazaoctacyclo[18.10.1.02,18.03,8.09,17.010,15.024,31.025,30]hentriaconta-2(18),3,5,7,9(17),10,12,14,20,22,24(31),25,27,29-tetradecaene

19-(4-fluoro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-16-thia-1,19-diazaoctacyclo[18.10.1.02,18.03,8.09,17.010,15.024,31.025,30]hentriaconta-2(18),3,5,7,9(17),10,12,14,20,22,24(31),25,27,29-tetradecaene (PubChem CID 163623642) has the molecular formula C38H19FN4S2 and a molecular weight of 614.73 g/mol. Its IUPAC name is 19-(4-fluoro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-16-thia-1,19-diazaoctacyclo[18.10.1.02,18.03,8.09,17.010,15.024,31.025,30]hentriaconta-2(18),3,5,7,9(17),10,12,14,20,22,24(31),25,27,29-tetradecaene.

Molecular Properties

Compound Name19-(4-fluoro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-16-thia-1,19-diazaoctacyclo[18.10.1.02,18.03,8.09,17.010,15.024,31.025,30]hentriaconta-2(18),3,5,7,9(17),10,12,14,20,22,24(31),25,27,29-tetradecaene
PubChem CID163623642
Molecular FormulaC38H19FN4S2
Molecular Weight614.73 g/mol
Exact Mass614.10
IUPAC Name19-(4-fluoro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-16-thia-1,19-diazaoctacyclo[18.10.1.02,18.03,8.09,17.010,15.024,31.025,30]hentriaconta-2(18),3,5,7,9(17),10,12,14,20,22,24(31),25,27,29-tetradecaene
SMILESFc1nc(N2c3c(c4ccccc4c4c3sc3ccccc34)-n3c4ccccc4c4cccc2c43)nc2sc3ccccc3c12
InChIInChI=1S/C38H19FN4S2/c39-36-31-25-14-5-8-19-29(25)45-37(31)41-38(40-36)43-27-17-9-15-22-20-10-3-6-16-26(20)42(32(22)27)33-23-12-2-1-11-21(23)30-24-13-4-7-18-28(24)44-35(30)34(33)43/h1-19H
InChIKeyHQGFNRLSCRYLTO-UHFFFAOYSA-N
XLogP11.39
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 19-(4-fluoro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-16-thia-1,19-diazaoctacyclo[18.10.1.02,18.03,8.09,17.010,15.024,31.025,30]hentriaconta-2(18),3,5,7,9(17),10,12,14,20,22,24(31),25,27,29-tetradecaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 19-(4-fluoro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-16-thia-1,19-diazaoctacyclo[18.10.1.02,18.03,8.09,17.010,15.024,31.025,30]hentriaconta-2(18),3,5,7,9(17),10,12,14,20,22,24(31),25,27,29-tetradecaene?
The IUPAC name of 19-(4-fluoro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-16-thia-1,19-diazaoctacyclo[18.10.1.02,18.03,8.09,17.010,15.024,31.025,30]hentriaconta-2(18),3,5,7,9(17),10,12,14,20,22,24(31),25,27,29-tetradecaene (CID 163623642) is 19-(4-fluoro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-16-thia-1,19-diazaoctacyclo[18.10.1.02,18.03,8.09,17.010,15.024,31.025,30]hentriaconta-2(18),3,5,7,9(17),10,12,14,20,22,24(31),25,27,29-tetradecaene.
What is the SMILES notation for 19-(4-fluoro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-16-thia-1,19-diazaoctacyclo[18.10.1.02,18.03,8.09,17.010,15.024,31.025,30]hentriaconta-2(18),3,5,7,9(17),10,12,14,20,22,24(31),25,27,29-tetradecaene?
The canonical SMILES for 19-(4-fluoro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-16-thia-1,19-diazaoctacyclo[18.10.1.02,18.03,8.09,17.010,15.024,31.025,30]hentriaconta-2(18),3,5,7,9(17),10,12,14,20,22,24(31),25,27,29-tetradecaene is Fc1nc(N2c3c(c4ccccc4c4c3sc3ccccc34)-n3c4ccccc4c4cccc2c43)nc2sc3ccccc3c12.
What is the InChIKey of 19-(4-fluoro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-16-thia-1,19-diazaoctacyclo[18.10.1.02,18.03,8.09,17.010,15.024,31.025,30]hentriaconta-2(18),3,5,7,9(17),10,12,14,20,22,24(31),25,27,29-tetradecaene?
The InChIKey is HQGFNRLSCRYLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19FN4S2/c39-36-31-25-14-5-8-19-29(25)45-37(31)41-38(40-36)43-27-17-9-15-22-20-10-3-6-16-26(20)42(32(22)27)33-23-12-2-1-11-21(23)30-24-13-4-7-18-28(24)44-35(30)34(33)43/h1-19H.
What are the key properties of 19-(4-fluoro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-16-thia-1,19-diazaoctacyclo[18.10.1.02,18.03,8.09,17.010,15.024,31.025,30]hentriaconta-2(18),3,5,7,9(17),10,12,14,20,22,24(31),25,27,29-tetradecaene?
19-(4-fluoro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-16-thia-1,19-diazaoctacyclo[18.10.1.02,18.03,8.09,17.010,15.024,31.025,30]hentriaconta-2(18),3,5,7,9(17),10,12,14,20,22,24(31),25,27,29-tetradecaene has a molecular weight of 614.73 g/mol, XLogP of 11.39, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(4-fluoro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-16-thia-1,19-diazaoctacyclo[18.10.1.02,18.03,8.09,17.010,15.024,31.025,30]hentriaconta-2(18),3,5,7,9(17),10,12,14,20,22,24(31),25,27,29-tetradecaene is sourced from PubChem (CID 163623642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).