methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate

C16H14N2O6S — CID 7167096

About methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate

methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate (PubChem CID 7167096) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate
• PubChem CID: 7167096
• Molecular Formula: C16H14N2O6S
• Molecular Weight: 362.36 g/mol
• Exact Mass: 362.06
• IUPAC Name: methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate
• SMILES: COC(=O)NC(=O)c1ccsc1NC(=O)[C@@H]1COc2ccccc2O1
• InChI: InChI=1S/C16H14N2O6S/c1-22-16(21)18-13(19)9-6-7-25-15(9)17-14(20)12-8-23-10-4-2-3-5-11(10)24-12/h2-7,12H,8H2,1H3,(H,17,20)(H,18,19,21)/t12-/m0/s1
• InChIKey: KMVZLAOFLKJKLD-LBPRGKRZSA-N
• XLogP: 2.02
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.36
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate?

The IUPAC name of methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate (CID 7167096) is methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate.

What is the SMILES notation for methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate?

The canonical SMILES for methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate is COC(=O)NC(=O)c1ccsc1NC(=O)[C@@H]1COc2ccccc2O1.

What is the InChIKey of methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate?

The InChIKey is KMVZLAOFLKJKLD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14N2O6S/c1-22-16(21)18-13(19)9-6-7-25-15(9)17-14(20)12-8-23-10-4-2-3-5-11(10)24-12/h2-7,12H,8H2,1H3,(H,17,20)(H,18,19,21)/t12-/m0/s1.

What are the key properties of methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate?

methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate has a molecular weight of 362.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 7167096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).