N-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide

C20H24N2O4S2 — CID 60554679

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide
SMILESCC(C)c1ccc(C(=O)Nc2sccc2C(=O)NCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H24N2O4S2/c1-13(2)15-3-5-16(6-4-15)18(23)22-20-17(7-9-27-20)19(24)21-11-14-8-10-28(25,26)12-14/h3-7,9,13-14H,8,10-12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyUYWQCGLVBVOKSM-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.29
Rot. Bonds6

About N-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide

N-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide (PubChem CID 60554679) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide
PubChem CID60554679
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide
SMILESCC(C)c1ccc(C(=O)Nc2sccc2C(=O)NCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H24N2O4S2/c1-13(2)15-3-5-16(6-4-15)18(23)22-20-17(7-9-27-20)19(24)21-11-14-8-10-28(25,26)12-14/h3-7,9,13-14H,8,10-12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyUYWQCGLVBVOKSM-UHFFFAOYSA-N
XLogP3.29
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide with MolForge

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Related Compounds

2-[(4-propan-2-ylbenzoyl)amino]-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide;hydrochloride
CID 119510040
N-(4-aminocyclohexyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide
CID 119474628
N-(4-hydroxycyclohexyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide
CID 60587824
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
CID 8938663
2-[(4-propan-2-ylbenzoyl)amino]-N-pyrrolidin-3-ylthiophene-3-carboxamide
CID 119449720
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-6-propan-2-yl-1H-indole-2-carboxamide
CID 94021081
N-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride
CID 119409444
methyl N-[4-[[[2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carbonyl]amino]methyl]phenyl]carbamate
CID 55963519
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride
CID 119483467
N-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide
CID 120655851
N-[(3-chlorocyclohexyl)methyl]-4-propan-2-ylbenzamide
CID 106132053
1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62131297

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide (CID 60554679) is N-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide is CC(C)c1ccc(C(=O)Nc2sccc2C(=O)NCC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide?
The InChIKey is UYWQCGLVBVOKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-13(2)15-3-5-16(6-4-15)18(23)22-20-17(7-9-27-20)19(24)21-11-14-8-10-28(25,26)12-14/h3-7,9,13-14H,8,10-12H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 60554679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).