[1-[7-butoxy-5-(2,2-dimethylpropyl)-4-oxothieno[3,2-c]pyridin-6-yl]-2,2-dimethylpropyl]carbamic acid

C22H34N2O4S — CID 22175243

IUPAC[1-[7-butoxy-5-(2,2-dimethylpropyl)-4-oxothieno[3,2-c]pyridin-6-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCCCCOc1c(C(NC(=O)O)C(C)(C)C)n(CC(C)(C)C)c(=O)c2ccsc12
InChIInChI=1S/C22H34N2O4S/c1-8-9-11-28-16-15(18(22(5,6)7)23-20(26)27)24(13-21(2,3)4)19(25)14-10-12-29-17(14)16/h10,12,18,23H,8-9,11,13H2,1-7H3,(H,26,27)
InChIKeyYFCODVJCWOUQHA-UHFFFAOYSA-N
MW422.59 g/mol
LogP5.64
Rot. Bonds7

About [1-[7-butoxy-5-(2,2-dimethylpropyl)-4-oxothieno[3,2-c]pyridin-6-yl]-2,2-dimethylpropyl]carbamic acid

[1-[7-butoxy-5-(2,2-dimethylpropyl)-4-oxothieno[3,2-c]pyridin-6-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 22175243) has the molecular formula C22H34N2O4S and a molecular weight of 422.59 g/mol. Its IUPAC name is [1-[7-butoxy-5-(2,2-dimethylpropyl)-4-oxothieno[3,2-c]pyridin-6-yl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[7-butoxy-5-(2,2-dimethylpropyl)-4-oxothieno[3,2-c]pyridin-6-yl]-2,2-dimethylpropyl]carbamic acid
PubChem CID22175243
Molecular FormulaC22H34N2O4S
Molecular Weight422.59 g/mol
Exact Mass422.22
IUPAC Name[1-[7-butoxy-5-(2,2-dimethylpropyl)-4-oxothieno[3,2-c]pyridin-6-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCCCCOc1c(C(NC(=O)O)C(C)(C)C)n(CC(C)(C)C)c(=O)c2ccsc12
InChIInChI=1S/C22H34N2O4S/c1-8-9-11-28-16-15(18(22(5,6)7)23-20(26)27)24(13-21(2,3)4)19(25)14-10-12-29-17(14)16/h10,12,18,23H,8-9,11,13H2,1-7H3,(H,26,27)
InChIKeyYFCODVJCWOUQHA-UHFFFAOYSA-N
XLogP5.64
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[7-butoxy-5-(2,2-dimethylpropyl)-4-oxothieno[3,2-c]pyridin-6-yl]-2,2-dimethylpropyl]carbamic acid with MolForge

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Related Compounds

ethyl 5-(2,2-dimethylpropyl)-7-hydroxy-4-oxothieno[3,2-c]pyridine-6-carboxylate
CID 54725314
[1-[4-butoxy-2-[3-(2-carbamoyl-1H-pyrrolizin-1-yl)-3-oxopropyl]-6,7-dichloro-1-oxoisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid
CID 22175452
ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate
CID 22175574
[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]-methylcarbamic acid
CID 87799509
[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid
CID 69363736
2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid
CID 22176362
[6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid
CID 69363377
[1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid
CID 69364270
tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 22175856
tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 86592068
ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate
CID 164820266
[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid
CID 69366742

Frequently Asked Questions

What is the IUPAC name of [1-[7-butoxy-5-(2,2-dimethylpropyl)-4-oxothieno[3,2-c]pyridin-6-yl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[7-butoxy-5-(2,2-dimethylpropyl)-4-oxothieno[3,2-c]pyridin-6-yl]-2,2-dimethylpropyl]carbamic acid (CID 22175243) is [1-[7-butoxy-5-(2,2-dimethylpropyl)-4-oxothieno[3,2-c]pyridin-6-yl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[7-butoxy-5-(2,2-dimethylpropyl)-4-oxothieno[3,2-c]pyridin-6-yl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[7-butoxy-5-(2,2-dimethylpropyl)-4-oxothieno[3,2-c]pyridin-6-yl]-2,2-dimethylpropyl]carbamic acid is CCCCOc1c(C(NC(=O)O)C(C)(C)C)n(CC(C)(C)C)c(=O)c2ccsc12.
What is the InChIKey of [1-[7-butoxy-5-(2,2-dimethylpropyl)-4-oxothieno[3,2-c]pyridin-6-yl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is YFCODVJCWOUQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4S/c1-8-9-11-28-16-15(18(22(5,6)7)23-20(26)27)24(13-21(2,3)4)19(25)14-10-12-29-17(14)16/h10,12,18,23H,8-9,11,13H2,1-7H3,(H,26,27).
What are the key properties of [1-[7-butoxy-5-(2,2-dimethylpropyl)-4-oxothieno[3,2-c]pyridin-6-yl]-2,2-dimethylpropyl]carbamic acid?
[1-[7-butoxy-5-(2,2-dimethylpropyl)-4-oxothieno[3,2-c]pyridin-6-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 422.59 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-butoxy-5-(2,2-dimethylpropyl)-4-oxothieno[3,2-c]pyridin-6-yl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 22175243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).