2-[[(2S)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C20H19FN4O2S2 — CID 41260344

IUPAC2-[[(2S)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@H](Sc1nccn1-c1cccc(F)c1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C20H19FN4O2S2/c1-11(28-20-23-8-9-25(20)13-5-2-4-12(21)10-13)18(27)24-19-16(17(22)26)14-6-3-7-15(14)29-19/h2,4-5,8-11H,3,6-7H2,1H3,(H2,22,26)(H,24,27)/t11-/m0/s1
InChIKeyRRJPGNQBBYAOSV-NSHDSACASA-N
MW430.53 g/mol
LogP3.78
Rot. Bonds6

About 2-[[(2S)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[(2S)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 41260344) has the molecular formula C20H19FN4O2S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[[(2S)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID41260344
Molecular FormulaC20H19FN4O2S2
Molecular Weight430.53 g/mol
Exact Mass430.09
IUPAC Name2-[[(2S)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@H](Sc1nccn1-c1cccc(F)c1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C20H19FN4O2S2/c1-11(28-20-23-8-9-25(20)13-5-2-4-12(21)10-13)18(27)24-19-16(17(22)26)14-6-3-7-15(14)29-19/h2,4-5,8-11H,3,6-7H2,1H3,(H2,22,26)(H,24,27)/t11-/m0/s1
InChIKeyRRJPGNQBBYAOSV-NSHDSACASA-N
XLogP3.78
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanamide
CID 40518644
2-[[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 46624763
2-[[(2R)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 41235778
ethyl 2-[[(2R)-2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 98229504
2-[2-[(4-benzyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 170370790
2-[[(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 41084756
(2R)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 40792536
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 46630996
2-[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21013077
2-[[(2S)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9450138
2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8948769
2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 30625921

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2S)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 41260344) is 2-[[(2S)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2S)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is C[C@H](Sc1nccn1-c1cccc(F)c1)C(=O)Nc1sc2c(c1C(N)=O)CCC2.
What is the InChIKey of 2-[[(2S)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is RRJPGNQBBYAOSV-NSHDSACASA-N. The full InChI is InChI=1S/C20H19FN4O2S2/c1-11(28-20-23-8-9-25(20)13-5-2-4-12(21)10-13)18(27)24-19-16(17(22)26)14-6-3-7-15(14)29-19/h2,4-5,8-11H,3,6-7H2,1H3,(H2,22,26)(H,24,27)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[(2S)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 41260344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).