9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate

C34H28N4O4S — CID 67040267

IUPAC9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate
SMILESCOc1ccc(NC(=O)c2ccc(Sc3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)c(N)c2)cn1
InChIInChI=1S/C34H28N4O4S/c1-41-32-17-13-23(19-36-32)37-33(39)21-10-16-31(30(35)18-21)43-24-14-11-22(12-15-24)38-34(40)42-20-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-19,29H,20,35H2,1H3,(H,37,39)(H,38,40)
InChIKeySYHZTGYOZYPZMW-UHFFFAOYSA-N
MW588.69 g/mol
LogP7.44
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate (PubChem CID 67040267) has the molecular formula C34H28N4O4S and a molecular weight of 588.69 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate
PubChem CID67040267
Molecular FormulaC34H28N4O4S
Molecular Weight588.69 g/mol
Exact Mass588.18
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate
SMILESCOc1ccc(NC(=O)c2ccc(Sc3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)c(N)c2)cn1
InChIInChI=1S/C34H28N4O4S/c1-41-32-17-13-23(19-36-32)37-33(39)21-10-16-31(30(35)18-21)43-24-14-11-22(12-15-24)38-34(40)42-20-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-19,29H,20,35H2,1H3,(H,37,39)(H,38,40)
InChIKeySYHZTGYOZYPZMW-UHFFFAOYSA-N
XLogP7.44
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate (CID 67040267) is 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate is COc1ccc(NC(=O)c2ccc(Sc3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)c(N)c2)cn1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate?
The InChIKey is SYHZTGYOZYPZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O4S/c1-41-32-17-13-23(19-36-32)37-33(39)21-10-16-31(30(35)18-21)43-24-14-11-22(12-15-24)38-34(40)42-20-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-19,29H,20,35H2,1H3,(H,37,39)(H,38,40).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate has a molecular weight of 588.69 g/mol, XLogP of 7.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 67040267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).