(3-chloro-1-benzothiophen-2-yl)-[2-[hydroxy-(hydroxyamino)methyl]-7,7-dimethyl-4,6-dihydrothieno[3,2-c]pyridin-5-yl]methanone

C19H19ClN2O3S2 — CID 90961820

IUPAC(3-chloro-1-benzothiophen-2-yl)-[2-[hydroxy-(hydroxyamino)methyl]-7,7-dimethyl-4,6-dihydrothieno[3,2-c]pyridin-5-yl]methanone
SMILESCC1(C)CN(C(=O)c2sc3ccccc3c2Cl)Cc2cc(C(O)NO)sc21
InChIInChI=1S/C19H19ClN2O3S2/c1-19(2)9-22(8-10-7-13(17(23)21-25)27-16(10)19)18(24)15-14(20)11-5-3-4-6-12(11)26-15/h3-7,17,21,23,25H,8-9H2,1-2H3
InChIKeyONVUOXDVCFOSLU-UHFFFAOYSA-N
MW422.96 g/mol
LogP4.52
Rot. Bonds3

About (3-chloro-1-benzothiophen-2-yl)-[2-[hydroxy-(hydroxyamino)methyl]-7,7-dimethyl-4,6-dihydrothieno[3,2-c]pyridin-5-yl]methanone

(3-chloro-1-benzothiophen-2-yl)-[2-[hydroxy-(hydroxyamino)methyl]-7,7-dimethyl-4,6-dihydrothieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 90961820) has the molecular formula C19H19ClN2O3S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-[2-[hydroxy-(hydroxyamino)methyl]-7,7-dimethyl-4,6-dihydrothieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-[2-[hydroxy-(hydroxyamino)methyl]-7,7-dimethyl-4,6-dihydrothieno[3,2-c]pyridin-5-yl]methanone
PubChem CID90961820
Molecular FormulaC19H19ClN2O3S2
Molecular Weight422.96 g/mol
Exact Mass422.05
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-[2-[hydroxy-(hydroxyamino)methyl]-7,7-dimethyl-4,6-dihydrothieno[3,2-c]pyridin-5-yl]methanone
SMILESCC1(C)CN(C(=O)c2sc3ccccc3c2Cl)Cc2cc(C(O)NO)sc21
InChIInChI=1S/C19H19ClN2O3S2/c1-19(2)9-22(8-10-7-13(17(23)21-25)27-16(10)19)18(24)15-14(20)11-5-3-4-6-12(11)26-15/h3-7,17,21,23,25H,8-9H2,1-2H3
InChIKeyONVUOXDVCFOSLU-UHFFFAOYSA-N
XLogP4.52
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
(3-chloro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 748154
1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 1245042
(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297279
(3-chloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 889572
1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529339
(3-chloro-1-benzothiophen-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 17148808
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824720
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
5-(1-benzofuran-2-carbonyl)-N-hydroxy-7,7-dimethyl-4,6-dihydrothieno[3,2-c]pyridine-2-carboxamide
CID 58157691
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563072

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[2-[hydroxy-(hydroxyamino)methyl]-7,7-dimethyl-4,6-dihydrothieno[3,2-c]pyridin-5-yl]methanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[2-[hydroxy-(hydroxyamino)methyl]-7,7-dimethyl-4,6-dihydrothieno[3,2-c]pyridin-5-yl]methanone (CID 90961820) is (3-chloro-1-benzothiophen-2-yl)-[2-[hydroxy-(hydroxyamino)methyl]-7,7-dimethyl-4,6-dihydrothieno[3,2-c]pyridin-5-yl]methanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-[2-[hydroxy-(hydroxyamino)methyl]-7,7-dimethyl-4,6-dihydrothieno[3,2-c]pyridin-5-yl]methanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-[2-[hydroxy-(hydroxyamino)methyl]-7,7-dimethyl-4,6-dihydrothieno[3,2-c]pyridin-5-yl]methanone is CC1(C)CN(C(=O)c2sc3ccccc3c2Cl)Cc2cc(C(O)NO)sc21.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-[2-[hydroxy-(hydroxyamino)methyl]-7,7-dimethyl-4,6-dihydrothieno[3,2-c]pyridin-5-yl]methanone?
The InChIKey is ONVUOXDVCFOSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S2/c1-19(2)9-22(8-10-7-13(17(23)21-25)27-16(10)19)18(24)15-14(20)11-5-3-4-6-12(11)26-15/h3-7,17,21,23,25H,8-9H2,1-2H3.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-[2-[hydroxy-(hydroxyamino)methyl]-7,7-dimethyl-4,6-dihydrothieno[3,2-c]pyridin-5-yl]methanone?
(3-chloro-1-benzothiophen-2-yl)-[2-[hydroxy-(hydroxyamino)methyl]-7,7-dimethyl-4,6-dihydrothieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 422.96 g/mol, XLogP of 4.52, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)-[2-[hydroxy-(hydroxyamino)methyl]-7,7-dimethyl-4,6-dihydrothieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 90961820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).