2-(hydroxymethyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid

C22H19NO6S — CID 22737045

IUPAC2-(hydroxymethyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)C1CC(CO)(C(=O)O)N(C(=O)c2cccc3ccccc23)C1c1cccs1
InChIInChI=1S/C22H19NO6S/c24-12-22(21(28)29)11-16(20(26)27)18(17-9-4-10-30-17)23(22)19(25)15-8-3-6-13-5-1-2-7-14(13)15/h1-10,16,18,24H,11-12H2,(H,26,27)(H,28,29)
InChIKeyLSMXTAZSIARVDY-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.01
Rot. Bonds5

About 2-(hydroxymethyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid

2-(hydroxymethyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (PubChem CID 22737045) has the molecular formula C22H19NO6S and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
PubChem CID22737045
Molecular FormulaC22H19NO6S
Molecular Weight425.46 g/mol
Exact Mass425.09
IUPAC Name2-(hydroxymethyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)C1CC(CO)(C(=O)O)N(C(=O)c2cccc3ccccc23)C1c1cccs1
InChIInChI=1S/C22H19NO6S/c24-12-22(21(28)29)11-16(20(26)27)18(17-9-4-10-30-17)23(22)19(25)15-8-3-6-13-5-1-2-7-14(13)15/h1-10,16,18,24H,11-12H2,(H,26,27)(H,28,29)
InChIKeyLSMXTAZSIARVDY-UHFFFAOYSA-N
XLogP3.01
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-amino-3-oxopropyl)-1-(naphthalene-1-carbonyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid
CID 22737019
(2S,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 16727650
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-[(1R,2R)-2-thiophen-2-ylcyclopropyl]methanone
CID 51896777
4-carbamoyl-5-(1-methylimidazol-2-yl)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 22737095
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone
CID 121191418
(2,6-dimethylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 63910984
4-hydroxy-1-(naphthalene-1-carbonyl)piperidine-4-carboxylic acid
CID 119250762
(Z)-2-naphthalen-1-yl-3-thiophen-2-ylprop-2-enoic acid
CID 6306228
2-thiophen-2-ylcyclohexane-1-carboxylic acid
CID 79014995
naphthalen-1-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565762
(3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
CID 96621498
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (CID 22737045) is 2-(hydroxymethyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid is O=C(O)C1CC(CO)(C(=O)O)N(C(=O)c2cccc3ccccc23)C1c1cccs1.
What is the InChIKey of 2-(hydroxymethyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The InChIKey is LSMXTAZSIARVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6S/c24-12-22(21(28)29)11-16(20(26)27)18(17-9-4-10-30-17)23(22)19(25)15-8-3-6-13-5-1-2-7-14(13)15/h1-10,16,18,24H,11-12H2,(H,26,27)(H,28,29).
What are the key properties of 2-(hydroxymethyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
2-(hydroxymethyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid has a molecular weight of 425.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 22737045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).