9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate

C26H29NO4S — CID 170834001

IUPAC9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
SMILESCCCCc1ccsc1C(O)C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H29NO4S/c1-2-3-8-17-13-14-32-25(17)24(29)23(28)15-27-26(30)31-16-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22/h4-7,9-14,22-24,28-29H,2-3,8,15-16H2,1H3,(H,27,30)
InChIKeyWQYBDCWQOFRSJO-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.02
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170834001) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
PubChem CID170834001
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
SMILESCCCCc1ccsc1C(O)C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H29NO4S/c1-2-3-8-17-13-14-32-25(17)24(29)23(28)15-27-26(30)31-16-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22/h4-7,9-14,22-24,28-29H,2-3,8,15-16H2,1H3,(H,27,30)
InChIKeyWQYBDCWQOFRSJO-UHFFFAOYSA-N
XLogP5.02
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3-methylthiophen-2-yl)butyl]carbamate
CID 171886026
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(2-methylphenyl)propyl]carbamate
CID 170833599
9H-fluoren-9-ylmethyl N-[3-(2,6-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833730
ethyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylate
CID 170834607
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid
CID 170833760
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylic acid
CID 170833930
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(4-iodophenyl)propyl]carbamate
CID 170835442
9H-fluoren-9-ylmethyl N-[3-(2,6-dichlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833738
9H-fluoren-9-ylmethyl N-[3-[2-(2-aminoethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170834231
9H-fluoren-9-ylmethyl N-[3-(4-acetylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834099
9H-fluoren-9-ylmethyl N-[3-(2-chloro-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833706
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(2-hydroxyethyl)phenyl]propyl]carbamate
CID 170834115

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate (CID 170834001) is 9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate is CCCCc1ccsc1C(O)C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is WQYBDCWQOFRSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-2-3-8-17-13-14-32-25(17)24(29)23(28)15-27-26(30)31-16-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22/h4-7,9-14,22-24,28-29H,2-3,8,15-16H2,1H3,(H,27,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 451.59 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170834001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).