methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

C23H24N2O4S — CID 122440128

IUPACmethyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCCCNc1c(C(=O)N2CCOc3cc(C(=O)OC)ccc3C2)sc2ccccc12
InChIInChI=1S/C23H24N2O4S/c1-3-10-24-20-17-6-4-5-7-19(17)30-21(20)22(26)25-11-12-29-18-13-15(23(27)28-2)8-9-16(18)14-25/h4-9,13,24H,3,10-12,14H2,1-2H3
InChIKeyOSHVISPQYRCHRC-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.54
Rot. Bonds5

About methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (PubChem CID 122440128) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
PubChem CID122440128
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Namemethyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCCCNc1c(C(=O)N2CCOc3cc(C(=O)OC)ccc3C2)sc2ccccc12
InChIInChI=1S/C23H24N2O4S/c1-3-10-24-20-17-6-4-5-7-19(17)30-21(20)22(26)25-11-12-29-18-13-15(23(27)28-2)8-9-16(18)14-25/h4-9,13,24H,3,10-12,14H2,1-2H3
InChIKeyOSHVISPQYRCHRC-UHFFFAOYSA-N
XLogP4.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (CID 122440128) is methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is CCCNc1c(C(=O)N2CCOc3cc(C(=O)OC)ccc3C2)sc2ccccc12.
What is the InChIKey of methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The InChIKey is OSHVISPQYRCHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-3-10-24-20-17-6-4-5-7-19(17)30-21(20)22(26)25-11-12-29-18-13-15(23(27)28-2)8-9-16(18)14-25/h4-9,13,24H,3,10-12,14H2,1-2H3.
What are the key properties of methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 122440128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).