N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide

C18H21N3O3S2 — CID 2181057

IUPACN-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1OC
InChIInChI=1S/C18H21N3O3S2/c1-3-4-7-16(22)20-13-9-8-12(11-14(13)24-2)19-18(25)21-17(23)15-6-5-10-26-15/h5-6,8-11H,3-4,7H2,1-2H3,(H,20,22)(H2,19,21,23,25)
InChIKeyFGWKZVDMIBUWIE-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.01
Rot. Bonds7

About N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide

N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 2181057) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID2181057
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC NameN-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1OC
InChIInChI=1S/C18H21N3O3S2/c1-3-4-7-16(22)20-13-9-8-12(11-14(13)24-2)19-18(25)21-17(23)15-6-5-10-26-15/h5-6,8-11H,3-4,7H2,1-2H3,(H,20,22)(H2,19,21,23,25)
InChIKeyFGWKZVDMIBUWIE-UHFFFAOYSA-N
XLogP4.01
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide (CID 2181057) is N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide is CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1OC.
What is the InChIKey of N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is FGWKZVDMIBUWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-3-4-7-16(22)20-13-9-8-12(11-14(13)24-2)19-18(25)21-17(23)15-6-5-10-26-15/h5-6,8-11H,3-4,7H2,1-2H3,(H,20,22)(H2,19,21,23,25).
What are the key properties of N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2181057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).