ethyl N-[2-[(5-methylsulfonyl-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate

C16H22N4O6S3 — CID 121467011

IUPACethyl N-[2-[(5-methylsulfonyl-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)C1NC2CCN(S(C)(=O)=O)CC2S1
InChIInChI=1S/C16H22N4O6S3/c1-3-26-16(23)19-12(21)9-5-7-27-14(9)18-13(22)15-17-10-4-6-20(29(2,24)25)8-11(10)28-15/h5,7,10-11,15,17H,3-4,6,8H2,1-2H3,(H,18,22)(H,19,21,23)
InChIKeyVGAXOMIZZURSIW-UHFFFAOYSA-N
MW462.58 g/mol
LogP0.64
Rot. Bonds5

About ethyl N-[2-[(5-methylsulfonyl-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate

ethyl N-[2-[(5-methylsulfonyl-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate (PubChem CID 121467011) has the molecular formula C16H22N4O6S3 and a molecular weight of 462.58 g/mol. Its IUPAC name is ethyl N-[2-[(5-methylsulfonyl-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(5-methylsulfonyl-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
PubChem CID121467011
Molecular FormulaC16H22N4O6S3
Molecular Weight462.58 g/mol
Exact Mass462.07
IUPAC Nameethyl N-[2-[(5-methylsulfonyl-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)C1NC2CCN(S(C)(=O)=O)CC2S1
InChIInChI=1S/C16H22N4O6S3/c1-3-26-16(23)19-12(21)9-5-7-27-14(9)18-13(22)15-17-10-4-6-20(29(2,24)25)8-11(10)28-15/h5,7,10-11,15,17H,3-4,6,8H2,1-2H3,(H,18,22)(H,19,21,23)
InChIKeyVGAXOMIZZURSIW-UHFFFAOYSA-N
XLogP0.64
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl N-[2-[(5-methylsulfonyl-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(5-methylsulfonyl-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[(5-methylsulfonyl-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate (CID 121467011) is ethyl N-[2-[(5-methylsulfonyl-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(5-methylsulfonyl-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[(5-methylsulfonyl-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1ccsc1NC(=O)C1NC2CCN(S(C)(=O)=O)CC2S1.
What is the InChIKey of ethyl N-[2-[(5-methylsulfonyl-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate?
The InChIKey is VGAXOMIZZURSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6S3/c1-3-26-16(23)19-12(21)9-5-7-27-14(9)18-13(22)15-17-10-4-6-20(29(2,24)25)8-11(10)28-15/h5,7,10-11,15,17H,3-4,6,8H2,1-2H3,(H,18,22)(H,19,21,23).
What are the key properties of ethyl N-[2-[(5-methylsulfonyl-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate?
ethyl N-[2-[(5-methylsulfonyl-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate has a molecular weight of 462.58 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(5-methylsulfonyl-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121467011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).