(3-chloro-5,6-dihydroxy-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone

C14H14ClNO4S — CID 67094375

IUPAC(3-chloro-5,6-dihydroxy-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1sc2cc(O)c(O)cc2c1Cl)N1CCC(O)CC1
InChIInChI=1S/C14H14ClNO4S/c15-12-8-5-9(18)10(19)6-11(8)21-13(12)14(20)16-3-1-7(17)2-4-16/h5-7,17-19H,1-4H2
InChIKeyQEQCKSQMFSDOGY-UHFFFAOYSA-N
MW327.79 g/mol
LogP2.56
Rot. Bonds1

About (3-chloro-5,6-dihydroxy-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone

(3-chloro-5,6-dihydroxy-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 67094375) has the molecular formula C14H14ClNO4S and a molecular weight of 327.79 g/mol. Its IUPAC name is (3-chloro-5,6-dihydroxy-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-5,6-dihydroxy-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone
PubChem CID67094375
Molecular FormulaC14H14ClNO4S
Molecular Weight327.79 g/mol
Exact Mass327.03
IUPAC Name(3-chloro-5,6-dihydroxy-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1sc2cc(O)c(O)cc2c1Cl)N1CCC(O)CC1
InChIInChI=1S/C14H14ClNO4S/c15-12-8-5-9(18)10(19)6-11(8)21-13(12)14(20)16-3-1-7(17)2-4-16/h5-7,17-19H,1-4H2
InChIKeyQEQCKSQMFSDOGY-UHFFFAOYSA-N
XLogP2.56
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918798
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563072
(3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 67094205
azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone
CID 693034
(6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 34258379
ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate
CID 2326599
1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249025
azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
CID 2426410
[3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
CID 119486356
[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone
CID 41309789
(4,5-dichloro-1-methylpyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43427836
1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 5141239

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5,6-dihydroxy-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of (3-chloro-5,6-dihydroxy-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone (CID 67094375) is (3-chloro-5,6-dihydroxy-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for (3-chloro-5,6-dihydroxy-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for (3-chloro-5,6-dihydroxy-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone is O=C(c1sc2cc(O)c(O)cc2c1Cl)N1CCC(O)CC1.
What is the InChIKey of (3-chloro-5,6-dihydroxy-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is QEQCKSQMFSDOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4S/c15-12-8-5-9(18)10(19)6-11(8)21-13(12)14(20)16-3-1-7(17)2-4-16/h5-7,17-19H,1-4H2.
What are the key properties of (3-chloro-5,6-dihydroxy-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone?
(3-chloro-5,6-dihydroxy-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 327.79 g/mol, XLogP of 2.56, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5,6-dihydroxy-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 67094375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).