N-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]oxane-4-carboxamide

C12H16ClNO3S — CID 95988654

IUPACN-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]oxane-4-carboxamide
SMILESO=C(NC[C@H](O)c1ccc(Cl)s1)C1CCOCC1
InChIInChI=1S/C12H16ClNO3S/c13-11-2-1-10(18-11)9(15)7-14-12(16)8-3-5-17-6-4-8/h1-2,8-9,15H,3-7H2,(H,14,16)/t9-/m0/s1
InChIKeyUFGHEWLTQVMGGD-VIFPVBQESA-N
MW289.78 g/mol
LogP1.98
Rot. Bonds4

About N-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]oxane-4-carboxamide

N-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]oxane-4-carboxamide (PubChem CID 95988654) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is N-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]oxane-4-carboxamide
PubChem CID95988654
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC NameN-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]oxane-4-carboxamide
SMILESO=C(NC[C@H](O)c1ccc(Cl)s1)C1CCOCC1
InChIInChI=1S/C12H16ClNO3S/c13-11-2-1-10(18-11)9(15)7-14-12(16)8-3-5-17-6-4-8/h1-2,8-9,15H,3-7H2,(H,14,16)/t9-/m0/s1
InChIKeyUFGHEWLTQVMGGD-VIFPVBQESA-N
XLogP1.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide
CID 95988726
N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]oxolane-3-carboxamide
CID 126852682
N-(2-hydroxy-2-naphthalen-2-ylethyl)oxane-4-carboxamide
CID 111112227
methyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119139589
N-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-fluorobenzamide
CID 94310935
N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]cyclopropanecarboxamide
CID 96501089
1-(5-chlorothiophen-2-yl)-2-(methylamino)ethanol
CID 79002149
(2S)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide
CID 95988289
N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylfuran-3-carboxamide
CID 71989480
3-(oxane-4-carbonylamino)-2-phenylpropanoic acid
CID 62883844
N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-5-ethylfuran-2-carboxamide
CID 71989468
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine
CID 119142120

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]oxane-4-carboxamide?
The IUPAC name of N-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]oxane-4-carboxamide (CID 95988654) is N-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]oxane-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]oxane-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]oxane-4-carboxamide is O=C(NC[C@H](O)c1ccc(Cl)s1)C1CCOCC1.
What is the InChIKey of N-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]oxane-4-carboxamide?
The InChIKey is UFGHEWLTQVMGGD-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16ClNO3S/c13-11-2-1-10(18-11)9(15)7-14-12(16)8-3-5-17-6-4-8/h1-2,8-9,15H,3-7H2,(H,14,16)/t9-/m0/s1.
What are the key properties of N-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]oxane-4-carboxamide?
N-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]oxane-4-carboxamide has a molecular weight of 289.78 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 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-hydroxyethyl]oxane-4-carboxamide is sourced from PubChem (CID 95988654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).