[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C16H14Cl2N2O3S — CID 8850806

IUPAC[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N2O3S/c1-8(15(21)20-14-11(18)6-10(17)7-19-14)23-16(22)13-5-9-3-2-4-12(9)24-13/h5-8H,2-4H2,1H3,(H,19,20,21)/t8-/m0/s1
InChIKeyQRURNDZGEHTOLX-QMMMGPOBSA-N
MW385.27 g/mol
LogP4.12
Rot. Bonds4

About [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 8850806) has the molecular formula C16H14Cl2N2O3S and a molecular weight of 385.27 g/mol. Its IUPAC name is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID8850806
Molecular FormulaC16H14Cl2N2O3S
Molecular Weight385.27 g/mol
Exact Mass384.01
IUPAC Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N2O3S/c1-8(15(21)20-14-11(18)6-10(17)7-19-14)23-16(22)13-5-9-3-2-4-12(9)24-13/h5-8H,2-4H2,1H3,(H,19,20,21)/t8-/m0/s1
InChIKeyQRURNDZGEHTOLX-QMMMGPOBSA-N
XLogP4.12
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623566
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8000579
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683618
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512780
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351931
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238358
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3965010
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505585
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 16524070
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291779
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814807
(1-anilino-1-oxopropan-2-yl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509431

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 8850806) is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is C[C@H](OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is QRURNDZGEHTOLX-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3S/c1-8(15(21)20-14-11(18)6-10(17)7-19-14)23-16(22)13-5-9-3-2-4-12(9)24-13/h5-8H,2-4H2,1H3,(H,19,20,21)/t8-/m0/s1.
What are the key properties of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 385.27 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 8850806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).