[6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-propan-2-ylcarbamate

C19H23N3O7S2 — CID 54155630

IUPAC[6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-propan-2-ylcarbamate
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccsc3C(OC(=O)NC(C)C)C2C(=O)NO)cc1
InChIInChI=1S/C19H23N3O7S2/c1-11(2)20-19(24)29-16-15(18(23)21-25)22(10-12-8-9-30-17(12)16)31(26,27)14-6-4-13(28-3)5-7-14/h4-9,11,15-16,25H,10H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyOKVMFBWIBHEPFP-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.01
Rot. Bonds6

About [6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-propan-2-ylcarbamate

[6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-propan-2-ylcarbamate (PubChem CID 54155630) has the molecular formula C19H23N3O7S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is [6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-propan-2-ylcarbamate
PubChem CID54155630
Molecular FormulaC19H23N3O7S2
Molecular Weight469.54 g/mol
Exact Mass469.10
IUPAC Name[6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-propan-2-ylcarbamate
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccsc3C(OC(=O)NC(C)C)C2C(=O)NO)cc1
InChIInChI=1S/C19H23N3O7S2/c1-11(2)20-19(24)29-16-15(18(23)21-25)22(10-12-8-9-30-17(12)16)31(26,27)14-6-4-13(28-3)5-7-14/h4-9,11,15-16,25H,10H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyOKVMFBWIBHEPFP-UHFFFAOYSA-N
XLogP2.01
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-propan-2-ylcarbamate?
The IUPAC name of [6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-propan-2-ylcarbamate (CID 54155630) is [6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-propan-2-ylcarbamate is COc1ccc(S(=O)(=O)N2Cc3ccsc3C(OC(=O)NC(C)C)C2C(=O)NO)cc1.
What is the InChIKey of [6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-propan-2-ylcarbamate?
The InChIKey is OKVMFBWIBHEPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O7S2/c1-11(2)20-19(24)29-16-15(18(23)21-25)22(10-12-8-9-30-17(12)16)31(26,27)14-6-4-13(28-3)5-7-14/h4-9,11,15-16,25H,10H2,1-3H3,(H,20,24)(H,21,23).
What are the key properties of [6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-propan-2-ylcarbamate?
[6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-propan-2-ylcarbamate has a molecular weight of 469.54 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 54155630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).