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

C20H23FN3O2S+ — CID 8905253

IUPAC[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
SMILESNC(=O)c1c(NC(=O)C[NH+](Cc2ccc(F)cc2)C2CC2)sc2c1CCC2
InChIInChI=1S/C20H22FN3O2S/c21-13-6-4-12(5-7-13)10-24(14-8-9-14)11-17(25)23-20-18(19(22)26)15-2-1-3-16(15)27-20/h4-7,14H,1-3,8-11H2,(H2,22,26)(H,23,25)/p+1
InChIKeyPTJRXFZFLVPEPL-UHFFFAOYSA-O
MW388.49 g/mol
LogP1.66
Rot. Bonds7

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

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium (PubChem CID 8905253) has the molecular formula C20H23FN3O2S+ and a molecular weight of 388.49 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
PubChem CID8905253
Molecular FormulaC20H23FN3O2S+
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
SMILESNC(=O)c1c(NC(=O)C[NH+](Cc2ccc(F)cc2)C2CC2)sc2c1CCC2
InChIInChI=1S/C20H22FN3O2S/c21-13-6-4-12(5-7-13)10-24(14-8-9-14)11-17(25)23-20-18(19(22)26)15-2-1-3-16(15)27-20/h4-7,14H,1-3,8-11H2,(H2,22,26)(H,23,25)/p+1
InChIKeyPTJRXFZFLVPEPL-UHFFFAOYSA-O
XLogP1.66
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627188
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123009
2-[[2-[acetyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1460320
2-[[2-(4-bromophenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35524883
(6S)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7597208
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
benzhydryl-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 8730412
2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 41274454
2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 112769675
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
ethyl 2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2357659
2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41362422

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium (CID 8905253) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium is NC(=O)c1c(NC(=O)C[NH+](Cc2ccc(F)cc2)C2CC2)sc2c1CCC2.
What is the InChIKey of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium?
The InChIKey is PTJRXFZFLVPEPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22FN3O2S/c21-13-6-4-12(5-7-13)10-24(14-8-9-14)11-17(25)23-20-18(19(22)26)15-2-1-3-16(15)27-20/h4-7,14H,1-3,8-11H2,(H2,22,26)(H,23,25)/p+1.
What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium?
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium has a molecular weight of 388.49 g/mol, XLogP of 1.66, 7 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]-cyclopropyl-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 8905253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).