[(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

C19H20ClN3O3S — CID 8760921

IUPAC[(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC[C@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H20ClN3O3S/c1-4-11(2)23-15(9-10-21-23)22-18(24)12(3)26-19(25)17-16(20)13-7-5-6-8-14(13)27-17/h5-12H,4H2,1-3H3,(H,22,24)/t11-,12-/m0/s1
InChIKeyNMEQXGHROVBVHZ-RYUDHWBXSA-N
MW405.91 g/mol
LogP4.91
Rot. Bonds6

About [(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

[(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 8760921) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is [(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID8760921
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name[(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC[C@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H20ClN3O3S/c1-4-11(2)23-15(9-10-21-23)22-18(24)12(3)26-19(25)17-16(20)13-7-5-6-8-14(13)27-17/h5-12H,4H2,1-3H3,(H,22,24)/t11-,12-/m0/s1
InChIKeyNMEQXGHROVBVHZ-RYUDHWBXSA-N
XLogP4.91
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824744
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 16528492
[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785236
3-chloro-N-(2-propan-2-ylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
CID 30183448
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824714
[(2S)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761180
N-(2-butan-2-ylpyrazol-3-yl)-2-methoxypropanamide
CID 87023937
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7812444
[(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550718
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824754
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7395243
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 55416800

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (CID 8760921) is [(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is CC[C@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of [(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is NMEQXGHROVBVHZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-4-11(2)23-15(9-10-21-23)22-18(24)12(3)26-19(25)17-16(20)13-7-5-6-8-14(13)27-17/h5-12H,4H2,1-3H3,(H,22,24)/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
[(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 405.91 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8760921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).