N-[5-[[14-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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

C32H29FN2O5S — CID 71545522

IUPACN-[5-[[14-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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
SMILESCC1(C)OC[C@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)c(NC(=O)c5cccs5)c4)cc2CC3)O1
InChIInChI=1S/C32H29FN2O5S/c1-32(2)39-18-24(40-32)17-38-23-10-7-19-5-6-20-14-21(8-11-25(20)30(36)26(19)16-23)34-22-9-12-27(33)28(15-22)35-31(37)29-4-3-13-41-29/h3-4,7-16,24,34H,5-6,17-18H2,1-2H3,(H,35,37)/t24-/m0/s1
InChIKeyUITMZKXRMLVMLV-DEOSSOPVSA-N
MW572.66 g/mol
LogP6.74
Rot. Bonds7

About N-[5-[[14-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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 71545522) has the molecular formula C32H29FN2O5S and a molecular weight of 572.66 g/mol. Its IUPAC name is N-[5-[[14-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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 CID71545522
Molecular FormulaC32H29FN2O5S
Molecular Weight572.66 g/mol
Exact Mass572.18
IUPAC NameN-[5-[[14-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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
SMILESCC1(C)OC[C@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)c(NC(=O)c5cccs5)c4)cc2CC3)O1
InChIInChI=1S/C32H29FN2O5S/c1-32(2)39-18-24(40-32)17-38-23-10-7-19-5-6-20-14-21(8-11-25(20)30(36)26(19)16-23)34-22-9-12-27(33)28(15-22)35-31(37)29-4-3-13-41-29/h3-4,7-16,24,34H,5-6,17-18H2,1-2H3,(H,35,37)/t24-/m0/s1
InChIKeyUITMZKXRMLVMLV-DEOSSOPVSA-N
XLogP6.74
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[[14-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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 71545522) is N-[5-[[14-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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 CC1(C)OC[C@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)c(NC(=O)c5cccs5)c4)cc2CC3)O1.
What is the InChIKey of N-[5-[[14-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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 UITMZKXRMLVMLV-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H29FN2O5S/c1-32(2)39-18-24(40-32)17-38-23-10-7-19-5-6-20-14-21(8-11-25(20)30(36)26(19)16-23)34-22-9-12-27(33)28(15-22)35-31(37)29-4-3-13-41-29/h3-4,7-16,24,34H,5-6,17-18H2,1-2H3,(H,35,37)/t24-/m0/s1.
What are the key properties of N-[5-[[14-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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 572.66 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[14-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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 71545522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).