N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide

C23H29N3O7S2 — CID 3724192

IUPACN-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide
SMILESCOc1cc(SC)ccc1C(=O)NC1CC(O)(C(=O)NC(Cc2cccs2)C(N)=O)CC(O)C1O
InChIInChI=1S/C23H29N3O7S2/c1-33-18-9-12(34-2)5-6-14(18)21(30)25-16-10-23(32,11-17(27)19(16)28)22(31)26-15(20(24)29)8-13-4-3-7-35-13/h3-7,9,15-17,19,27-28,32H,8,10-11H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)
InChIKeyZHHUWZAIBNPYIP-UHFFFAOYSA-N
MW523.63 g/mol
LogP0.04
Rot. Bonds9

About N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide

N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide (PubChem CID 3724192) has the molecular formula C23H29N3O7S2 and a molecular weight of 523.63 g/mol. Its IUPAC name is N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide
PubChem CID3724192
Molecular FormulaC23H29N3O7S2
Molecular Weight523.63 g/mol
Exact Mass523.14
IUPAC NameN-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide
SMILESCOc1cc(SC)ccc1C(=O)NC1CC(O)(C(=O)NC(Cc2cccs2)C(N)=O)CC(O)C1O
InChIInChI=1S/C23H29N3O7S2/c1-33-18-9-12(34-2)5-6-14(18)21(30)25-16-10-23(32,11-17(27)19(16)28)22(31)26-15(20(24)29)8-13-4-3-7-35-13/h3-7,9,15-17,19,27-28,32H,8,10-11H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)
InChIKeyZHHUWZAIBNPYIP-UHFFFAOYSA-N
XLogP0.04
TPSA171.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 50.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide?
The IUPAC name of N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide (CID 3724192) is N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide?
The canonical SMILES for N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide is COc1cc(SC)ccc1C(=O)NC1CC(O)(C(=O)NC(Cc2cccs2)C(N)=O)CC(O)C1O.
What is the InChIKey of N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide?
The InChIKey is ZHHUWZAIBNPYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O7S2/c1-33-18-9-12(34-2)5-6-14(18)21(30)25-16-10-23(32,11-17(27)19(16)28)22(31)26-15(20(24)29)8-13-4-3-7-35-13/h3-7,9,15-17,19,27-28,32H,8,10-11H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31).
What are the key properties of N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide?
N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide has a molecular weight of 523.63 g/mol, XLogP of 0.04, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide is sourced from PubChem (CID 3724192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).