[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

C22H16ClNO3S — CID 7824744

IUPAC[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H16ClNO3S/c1-13(21(25)24-17-11-6-8-14-7-2-3-9-15(14)17)27-22(26)20-19(23)16-10-4-5-12-18(16)28-20/h2-13H,1H3,(H,24,25)/t13-/m0/s1
InChIKeySJFZBSBAIGWFFJ-ZDUSSCGKSA-N
MW409.89 g/mol
LogP5.89
Rot. Bonds4

About [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 7824744) has the molecular formula C22H16ClNO3S and a molecular weight of 409.89 g/mol. Its IUPAC name is [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID7824744
Molecular FormulaC22H16ClNO3S
Molecular Weight409.89 g/mol
Exact Mass409.05
IUPAC Name[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H16ClNO3S/c1-13(21(25)24-17-11-6-8-14-7-2-3-9-15(14)17)27-22(26)20-19(23)16-10-4-5-12-18(16)28-20/h2-13H,1H3,(H,24,25)/t13-/m0/s1
InChIKeySJFZBSBAIGWFFJ-ZDUSSCGKSA-N
XLogP5.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824714
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[1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
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[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
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[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477035
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[(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8760921
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2098410
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
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[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (CID 7824744) is [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is C[C@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is SJFZBSBAIGWFFJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H16ClNO3S/c1-13(21(25)24-17-11-6-8-14-7-2-3-9-15(14)17)27-22(26)20-19(23)16-10-4-5-12-18(16)28-20/h2-13H,1H3,(H,24,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 409.89 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7824744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).