[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate

C18H20ClNO3S — CID 7146771

IUPAC[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H20ClNO3S/c1-4-11(2)13-7-5-6-8-14(13)20-17(21)12(3)23-18(22)15-9-10-16(19)24-15/h5-12H,4H2,1-3H3,(H,20,21)/t11-,12-/m0/s1
InChIKeyDSCGCQSRMGARJM-RYUDHWBXSA-N
MW365.88 g/mol
LogP5.10
Rot. Bonds6

About [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate (PubChem CID 7146771) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
PubChem CID7146771
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H20ClNO3S/c1-4-11(2)13-7-5-6-8-14(13)20-17(21)12(3)23-18(22)15-9-10-16(19)24-15/h5-12H,4H2,1-3H3,(H,20,21)/t11-,12-/m0/s1
InChIKeyDSCGCQSRMGARJM-RYUDHWBXSA-N
XLogP5.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.88
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7837925
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 7284005
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797305
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797302
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 7723232
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620482
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7477826
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7859048
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751744
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7891463
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825965
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526489

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate (CID 7146771) is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(Cl)s1.
What is the InChIKey of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate?
The InChIKey is DSCGCQSRMGARJM-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c1-4-11(2)13-7-5-6-8-14(13)20-17(21)12(3)23-18(22)15-9-10-16(19)24-15/h5-12H,4H2,1-3H3,(H,20,21)/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate?
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate has a molecular weight of 365.88 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 7146771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).