N-[5-[[14-[(2R)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]thiophene-2-carboxamide

C29H25FN2O5S — CID 71545523

IUPACN-[5-[[14-[(2R)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OC[C@H](O)CO)cc2C3=O)ccc1F)c1cccs1
InChIInChI=1S/C29H25FN2O5S/c30-25-10-7-20(13-26(25)32-29(36)27-2-1-11-38-27)31-19-6-9-23-18(12-19)4-3-17-5-8-22(14-24(17)28(23)35)37-16-21(34)15-33/h1-2,5-14,21,31,33-34H,3-4,15-16H2,(H,32,36)/t21-/m1/s1
InChIKeyAOJWJIKBZQTQGR-OAQYLSRUSA-N
MW532.59 g/mol
LogP4.94
Rot. Bonds8

About N-[5-[[14-[(2R)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]thiophene-2-carboxamide

N-[5-[[14-[(2R)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]thiophene-2-carboxamide (PubChem CID 71545523) has the molecular formula C29H25FN2O5S and a molecular weight of 532.59 g/mol. Its IUPAC name is N-[5-[[14-[(2R)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[14-[(2R)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]thiophene-2-carboxamide
PubChem CID71545523
Molecular FormulaC29H25FN2O5S
Molecular Weight532.59 g/mol
Exact Mass532.15
IUPAC NameN-[5-[[14-[(2R)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OC[C@H](O)CO)cc2C3=O)ccc1F)c1cccs1
InChIInChI=1S/C29H25FN2O5S/c30-25-10-7-20(13-26(25)32-29(36)27-2-1-11-38-27)31-19-6-9-23-18(12-19)4-3-17-5-8-22(14-24(17)28(23)35)37-16-21(34)15-33/h1-2,5-14,21,31,33-34H,3-4,15-16H2,(H,32,36)/t21-/m1/s1
InChIKeyAOJWJIKBZQTQGR-OAQYLSRUSA-N
XLogP4.94
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[5-[[14-[(2R)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[14-[(2R)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[[14-[(2R)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]thiophene-2-carboxamide (CID 71545523) is N-[5-[[14-[(2R)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[[14-[(2R)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[[14-[(2R)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]thiophene-2-carboxamide is O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OC[C@H](O)CO)cc2C3=O)ccc1F)c1cccs1.
What is the InChIKey of N-[5-[[14-[(2R)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]thiophene-2-carboxamide?
The InChIKey is AOJWJIKBZQTQGR-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H25FN2O5S/c30-25-10-7-20(13-26(25)32-29(36)27-2-1-11-38-27)31-19-6-9-23-18(12-19)4-3-17-5-8-22(14-24(17)28(23)35)37-16-21(34)15-33/h1-2,5-14,21,31,33-34H,3-4,15-16H2,(H,32,36)/t21-/m1/s1.
What are the key properties of N-[5-[[14-[(2R)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]thiophene-2-carboxamide?
N-[5-[[14-[(2R)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]thiophene-2-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 4.94, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[14-[(2R)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]thiophene-2-carboxamide is sourced from PubChem (CID 71545523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).