[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium

C18H20F2N3O2S+ — CID 9370506

IUPAC[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1sc2c(c1C(N)=O)CCC2)c1ccc(F)cc1F
InChIInChI=1S/C18H19F2N3O2S/c1-9(11-6-5-10(19)7-13(11)20)22-8-15(24)23-18-16(17(21)25)12-3-2-4-14(12)26-18/h5-7,9,22H,2-4,8H2,1H3,(H2,21,25)(H,23,24)/p+1/t9-/m0/s1
InChIKeyUKQWHCPVFUENSU-VIFPVBQESA-O
MW380.44 g/mol
LogP1.88
Rot. Bonds6

About [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium (PubChem CID 9370506) has the molecular formula C18H20F2N3O2S+ and a molecular weight of 380.44 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
PubChem CID9370506
Molecular FormulaC18H20F2N3O2S+
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1sc2c(c1C(N)=O)CCC2)c1ccc(F)cc1F
InChIInChI=1S/C18H19F2N3O2S/c1-9(11-6-5-10(19)7-13(11)20)22-8-15(24)23-18-16(17(21)25)12-3-2-4-14(12)26-18/h5-7,9,22H,2-4,8H2,1H3,(H2,21,25)(H,23,24)/p+1/t9-/m0/s1
InChIKeyUKQWHCPVFUENSU-VIFPVBQESA-O
XLogP1.88
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9370514
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8919101
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992150
methyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 40986114
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 9370480
2-[(2,5-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4766689
2-[[2-[[(1S)-1-(2-fluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 32714814
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627188
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9377097
2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41362422
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8696303

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium?
The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium (CID 9370506) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium.
What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium?
The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1sc2c(c1C(N)=O)CCC2)c1ccc(F)cc1F.
What is the InChIKey of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium?
The InChIKey is UKQWHCPVFUENSU-VIFPVBQESA-O. The full InChI is InChI=1S/C18H19F2N3O2S/c1-9(11-6-5-10(19)7-13(11)20)22-8-15(24)23-18-16(17(21)25)12-3-2-4-14(12)26-18/h5-7,9,22H,2-4,8H2,1H3,(H2,21,25)(H,23,24)/p+1/t9-/m0/s1.
What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium?
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium has a molecular weight of 380.44 g/mol, XLogP of 1.88, 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]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 9370506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).