N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-9H-xanthene-9-carboxamide

C21H18ClNO3S — CID 100728569

IUPACN-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-9H-xanthene-9-carboxamide
SMILESCO[C@@H](CNC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(Cl)s1
InChIInChI=1S/C21H18ClNO3S/c1-25-17(18-10-11-19(22)27-18)12-23-21(24)20-13-6-2-4-8-15(13)26-16-9-5-3-7-14(16)20/h2-11,17,20H,12H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyHTHMTJAZVHZDEA-KRWDZBQOSA-N
MW399.90 g/mol
LogP5.14
Rot. Bonds5

About N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-9H-xanthene-9-carboxamide

N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-9H-xanthene-9-carboxamide (PubChem CID 100728569) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-9H-xanthene-9-carboxamide
PubChem CID100728569
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC NameN-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-9H-xanthene-9-carboxamide
SMILESCO[C@@H](CNC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(Cl)s1
InChIInChI=1S/C21H18ClNO3S/c1-25-17(18-10-11-19(22)27-18)12-23-21(24)20-13-6-2-4-8-15(13)26-16-9-5-3-7-14(16)20/h2-11,17,20H,12H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyHTHMTJAZVHZDEA-KRWDZBQOSA-N
XLogP5.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N'-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]oxamide
CID 121180311
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]butanamide
CID 121180066
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methylsulfanylbenzamide
CID 91630971
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-phenylbutanamide
CID 121180109
1-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3-(2-methylphenyl)urea
CID 91631086
N'-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N-propyloxamide
CID 121180303
N-[(2R)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1-methyltriazole-4-carboxamide
CID 100728871
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1-benzofuran-2-carboxamide
CID 121180105
N-[(2R)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]furan-3-carboxamide
CID 100728789
3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid
CID 120537025
1-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3-cyclohexylurea
CID 121180382
(E)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3-thiophen-2-ylprop-2-enamide
CID 100727589

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-9H-xanthene-9-carboxamide (CID 100728569) is N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-9H-xanthene-9-carboxamide is CO[C@@H](CNC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(Cl)s1.
What is the InChIKey of N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-9H-xanthene-9-carboxamide?
The InChIKey is HTHMTJAZVHZDEA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c1-25-17(18-10-11-19(22)27-18)12-23-21(24)20-13-6-2-4-8-15(13)26-16-9-5-3-7-14(16)20/h2-11,17,20H,12H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-9H-xanthene-9-carboxamide?
N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-9H-xanthene-9-carboxamide has a molecular weight of 399.90 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 100728569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).