5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid

C23H21NO6S — CID 170833760

IUPAC5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid
SMILESO=C(NCC(O)C(O)c1cc(C(=O)O)cs1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H21NO6S/c25-19(21(26)20-9-13(12-31-20)22(27)28)10-24-23(29)30-11-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-9,12,18-19,21,25-26H,10-11H2,(H,24,29)(H,27,28)
InChIKeyWXVPXPNYEXQWFB-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.38
Rot. Bonds7

About 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid

5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid (PubChem CID 170833760) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid
PubChem CID170833760
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Name5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid
SMILESO=C(NCC(O)C(O)c1cc(C(=O)O)cs1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H21NO6S/c25-19(21(26)20-9-13(12-31-20)22(27)28)10-24-23(29)30-11-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-9,12,18-19,21,25-26H,10-11H2,(H,24,29)(H,27,28)
InChIKeyWXVPXPNYEXQWFB-UHFFFAOYSA-N
XLogP3.38
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid
CID 170834708
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-3-methoxybenzoic acid
CID 170834777
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylic acid
CID 170833930
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
CID 171887482
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(4-iodophenyl)propyl]carbamate
CID 170835442
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid
CID 170835112
9H-fluoren-9-ylmethyl N-[3-(2,6-dichlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833738
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid
CID 174634562
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-phenylphenyl)propyl]carbamate
CID 170834973
9H-fluoren-9-ylmethyl N-[3-(3,4-diaminophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833851
9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170834001
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(2-methylphenyl)propyl]carbamate
CID 170833599

Frequently Asked Questions

What is the IUPAC name of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid (CID 170833760) is 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid is O=C(NCC(O)C(O)c1cc(C(=O)O)cs1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid?
The InChIKey is WXVPXPNYEXQWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6S/c25-19(21(26)20-9-13(12-31-20)22(27)28)10-24-23(29)30-11-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-9,12,18-19,21,25-26H,10-11H2,(H,24,29)(H,27,28).
What are the key properties of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid?
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid has a molecular weight of 439.49 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 170833760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).