N-[3-methoxy-4-(thiophene-2-carbonylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H18N2O5S — CID 2984072

IUPACN-[3-methoxy-4-(thiophene-2-carbonylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1cccs1
InChIInChI=1S/C21H18N2O5S/c1-26-17-12-14(5-6-15(17)23-21(25)19-3-2-10-29-19)22-20(24)13-4-7-16-18(11-13)28-9-8-27-16/h2-7,10-12H,8-9H2,1H3,(H,22,24)(H,23,25)
InChIKeySGEQSEZIVYTBEV-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.03
Rot. Bonds5

About N-[3-methoxy-4-(thiophene-2-carbonylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[3-methoxy-4-(thiophene-2-carbonylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 2984072) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[3-methoxy-4-(thiophene-2-carbonylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[3-methoxy-4-(thiophene-2-carbonylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID2984072
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC NameN-[3-methoxy-4-(thiophene-2-carbonylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1cccs1
InChIInChI=1S/C21H18N2O5S/c1-26-17-12-14(5-6-15(17)23-21(25)19-3-2-10-29-19)22-20(24)13-4-7-16-18(11-13)28-9-8-27-16/h2-7,10-12H,8-9H2,1H3,(H,22,24)(H,23,25)
InChIKeySGEQSEZIVYTBEV-UHFFFAOYSA-N
XLogP4.03
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(thiophene-2-carbonylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[3-methoxy-4-(thiophene-2-carbonylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 2984072) is N-[3-methoxy-4-(thiophene-2-carbonylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[3-methoxy-4-(thiophene-2-carbonylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[3-methoxy-4-(thiophene-2-carbonylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1cccs1.
What is the InChIKey of N-[3-methoxy-4-(thiophene-2-carbonylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is SGEQSEZIVYTBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-26-17-12-14(5-6-15(17)23-21(25)19-3-2-10-29-19)22-20(24)13-4-7-16-18(11-13)28-9-8-27-16/h2-7,10-12H,8-9H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[3-methoxy-4-(thiophene-2-carbonylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[3-methoxy-4-(thiophene-2-carbonylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(thiophene-2-carbonylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 2984072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).