4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

About 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53292561) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name	4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
PubChem CID	53292561
Molecular Formula	C17H21N3O5S2
Molecular Weight	411.51 g/mol
Exact Mass	411.09
IUPAC Name	4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILES	COC(=O)c1c(NC(=O)C(C)Sc2c([O-])on[n+]2C)sc2c1CCC(C)C2
InChI	InChI=1S/C17H21N3O5S2/c1-8-5-6-10-11(7-8)27-14(12(10)16(22)24-4)18-13(21)9(2)26-15-17(23)25-19-20(15)3/h8-9H,5-7H2,1-4H3,(H-,18,19,21,22,23)
InChIKey	QHAFYKLCPDWDNG-UHFFFAOYSA-N
XLogP	1.66
TPSA	108.37 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53292561) is 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is COC(=O)c1c(NC(=O)C(C)Sc2c([O-])on[n+]2C)sc2c1CCC(C)C2.

What is the InChIKey of 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The InChIKey is QHAFYKLCPDWDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-8-5-6-10-11(7-8)27-14(12(10)16(22)24-4)18-13(21)9(2)26-15-17(23)25-19-20(15)3/h8-9H,5-7H2,1-4H3,(H-,18,19,21,22,23).

What are the key properties of 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 411.51 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).