8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one

C25H23NO4S — CID 66835002

IUPAC8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(OC[C@@H](O)CO)ccc2C(=O)c2c1[nH]c1cc(-c3cccs3)ccc21
InChIInChI=1S/C25H23NO4S/c1-25(2)19-11-16(30-13-15(28)12-27)6-8-17(19)23(29)22-18-7-5-14(21-4-3-9-31-21)10-20(18)26-24(22)25/h3-11,15,26-28H,12-13H2,1-2H3/t15-/m0/s1
InChIKeyNOKNUBVSKXNGBB-HNNXBMFYSA-N
MW433.53 g/mol
LogP4.50
Rot. Bonds5

About 8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one

8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one (PubChem CID 66835002) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one
PubChem CID66835002
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Name8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(OC[C@@H](O)CO)ccc2C(=O)c2c1[nH]c1cc(-c3cccs3)ccc21
InChIInChI=1S/C25H23NO4S/c1-25(2)19-11-16(30-13-15(28)12-27)6-8-17(19)23(29)22-18-7-5-14(21-4-3-9-31-21)10-20(18)26-24(22)25/h3-11,15,26-28H,12-13H2,1-2H3/t15-/m0/s1
InChIKeyNOKNUBVSKXNGBB-HNNXBMFYSA-N
XLogP4.50
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one with MolForge

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Related Compounds

8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one
CID 66835077
8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one
CID 118670145
8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66833887
3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid
CID 70195661
3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid
CID 66834805
4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 167193761
3-bromo-8-(2,3-dihydroxypropoxy)-5,6,6-trimethylbenzo[b]carbazol-11-one
CID 66835040
3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
CID 77194267
ethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate
CID 70194810
3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one
CID 67150011
8-[(2R)-2,3-dihydroxypropoxy]-1-fluoro-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
CID 66835137
9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile
CID 127040596

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one?
The IUPAC name of 8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one (CID 66835002) is 8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one is CC1(C)c2cc(OC[C@@H](O)CO)ccc2C(=O)c2c1[nH]c1cc(-c3cccs3)ccc21.
What is the InChIKey of 8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one?
The InChIKey is NOKNUBVSKXNGBB-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-25(2)19-11-16(30-13-15(28)12-27)6-8-17(19)23(29)22-18-7-5-14(21-4-3-9-31-21)10-20(18)26-24(22)25/h3-11,15,26-28H,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of 8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one?
8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one has a molecular weight of 433.53 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 66835002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).