[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dichlorophenyl)methyl]-methylazanium

C18H20Cl2N3O2S+ — CID 9197027

IUPAC[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dichlorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1sc2c(c1C(N)=O)CCC2)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2N3O2S/c1-23(8-10-5-6-11(19)7-13(10)20)9-15(24)22-18-16(17(21)25)12-3-2-4-14(12)26-18/h5-7H,2-4,8-9H2,1H3,(H2,21,25)(H,22,24)/p+1
InChIKeyHOPPGKKWLWWCFS-UHFFFAOYSA-O
MW413.35 g/mol
LogP2.30
Rot. Bonds6

About [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dichlorophenyl)methyl]-methylazanium

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dichlorophenyl)methyl]-methylazanium (PubChem CID 9197027) has the molecular formula C18H20Cl2N3O2S+ and a molecular weight of 413.35 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dichlorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dichlorophenyl)methyl]-methylazanium
PubChem CID9197027
Molecular FormulaC18H20Cl2N3O2S+
Molecular Weight413.35 g/mol
Exact Mass412.06
IUPAC Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dichlorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1sc2c(c1C(N)=O)CCC2)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2N3O2S/c1-23(8-10-5-6-11(19)7-13(10)20)9-15(24)22-18-16(17(21)25)12-3-2-4-14(12)26-18/h5-7H,2-4,8-9H2,1H3,(H2,21,25)(H,22,24)/p+1
InChIKeyHOPPGKKWLWWCFS-UHFFFAOYSA-O
XLogP2.30
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 167904060
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123009
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503672
benzhydryl-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 8730412
2-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9167371
ethyl 2-[3-(2,4-dichlorophenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100606539
2-[[2-(4-chlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083003
2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41362422
2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3153458
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 3949374
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 5109707
2-[[2-(4-bromophenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35524883

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dichlorophenyl)methyl]-methylazanium?
The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dichlorophenyl)methyl]-methylazanium (CID 9197027) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dichlorophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dichlorophenyl)methyl]-methylazanium?
The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dichlorophenyl)methyl]-methylazanium is C[NH+](CC(=O)Nc1sc2c(c1C(N)=O)CCC2)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dichlorophenyl)methyl]-methylazanium?
The InChIKey is HOPPGKKWLWWCFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19Cl2N3O2S/c1-23(8-10-5-6-11(19)7-13(10)20)9-15(24)22-18-16(17(21)25)12-3-2-4-14(12)26-18/h5-7H,2-4,8-9H2,1H3,(H2,21,25)(H,22,24)/p+1.
What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dichlorophenyl)methyl]-methylazanium?
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dichlorophenyl)methyl]-methylazanium has a molecular weight of 413.35 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dichlorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9197027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).