4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid

C22H30N4O4S — CID 22053776

IUPAC4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid
SMILESCCCCCCCCNC(=O)Nc1sc(C(=O)NCc2cccnc2)c(C)c1C(=O)O
InChIInChI=1S/C22H30N4O4S/c1-3-4-5-6-7-8-12-24-22(30)26-20-17(21(28)29)15(2)18(31-20)19(27)25-14-16-10-9-11-23-13-16/h9-11,13H,3-8,12,14H2,1-2H3,(H,25,27)(H,28,29)(H2,24,26,30)
InChIKeyNGRCLRSJDLMQKC-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.56
Rot. Bonds12

About 4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid

4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid (PubChem CID 22053776) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid
PubChem CID22053776
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid
SMILESCCCCCCCCNC(=O)Nc1sc(C(=O)NCc2cccnc2)c(C)c1C(=O)O
InChIInChI=1S/C22H30N4O4S/c1-3-4-5-6-7-8-12-24-22(30)26-20-17(21(28)29)15(2)18(31-20)19(27)25-14-16-10-9-11-23-13-16/h9-11,13H,3-8,12,14H2,1-2H3,(H,25,27)(H,28,29)(H2,24,26,30)
InChIKeyNGRCLRSJDLMQKC-UHFFFAOYSA-N
XLogP4.56
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid
CID 22053847
1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea
CID 71770552
2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 21030743
N-butyl-N'-(pyridin-3-ylmethyl)oxamide
CID 21212895
methyl N-[4,5-dimethyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamate
CID 1245323
1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 5217676
N-(pyridin-3-ylmethyl)heptan-1-amine
CID 4716863
5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid
CID 22053804
N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108957797
N-octadecylpyridine-3-carboxamide
CID 3547337
2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
CID 62948416
N-[3-(pyridin-3-ylmethylamino)propyl]octanamide
CID 43600563

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid (CID 22053776) is 4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid is CCCCCCCCNC(=O)Nc1sc(C(=O)NCc2cccnc2)c(C)c1C(=O)O.
What is the InChIKey of 4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid?
The InChIKey is NGRCLRSJDLMQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-3-4-5-6-7-8-12-24-22(30)26-20-17(21(28)29)15(2)18(31-20)19(27)25-14-16-10-9-11-23-13-16/h9-11,13H,3-8,12,14H2,1-2H3,(H,25,27)(H,28,29)(H2,24,26,30).
What are the key properties of 4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid?
4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid has a molecular weight of 446.57 g/mol, XLogP of 4.56, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 22053776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).