16-(1-benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

C33H36N6O6S — CID 138809482

IUPAC16-(1-benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCOCC(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc4ccccc4s2)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C33H36N6O6S/c1-44-20-30(42)39-13-10-25-31-32(39)23-7-4-8-24(16-23)45-15-5-11-34-28(40)18-37(14-12-35-29(41)19-38(25)21-36-31)33(43)27-17-22-6-2-3-9-26(22)46-27/h2-4,6-9,16-17,21,32H,5,10-15,18-20H2,1H3,(H,34,40)(H,35,41)
InChIKeyRPTPZPFOAGPEGC-UHFFFAOYSA-N
MW644.75 g/mol
LogP2.38
Rot. Bonds3

About 16-(1-benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

16-(1-benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (PubChem CID 138809482) has the molecular formula C33H36N6O6S and a molecular weight of 644.75 g/mol. Its IUPAC name is 16-(1-benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.

Molecular Properties

Compound Name16-(1-benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
PubChem CID138809482
Molecular FormulaC33H36N6O6S
Molecular Weight644.75 g/mol
Exact Mass644.24
IUPAC Name16-(1-benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCOCC(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc4ccccc4s2)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C33H36N6O6S/c1-44-20-30(42)39-13-10-25-31-32(39)23-7-4-8-24(16-23)45-15-5-11-34-28(40)18-37(14-12-35-29(41)19-38(25)21-36-31)33(43)27-17-22-6-2-3-9-26(22)46-27/h2-4,6-9,16-17,21,32H,5,10-15,18-20H2,1H3,(H,34,40)(H,35,41)
InChIKeyRPTPZPFOAGPEGC-UHFFFAOYSA-N
XLogP2.38
TPSA135.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.75
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 16-(1-benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(1-benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The IUPAC name of 16-(1-benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (CID 138809482) is 16-(1-benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.
What is the SMILES notation for 16-(1-benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The canonical SMILES for 16-(1-benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is COCC(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc4ccccc4s2)CC(=O)NCCCOc2cccc(c2)C31.
What is the InChIKey of 16-(1-benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The InChIKey is RPTPZPFOAGPEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O6S/c1-44-20-30(42)39-13-10-25-31-32(39)23-7-4-8-24(16-23)45-15-5-11-34-28(40)18-37(14-12-35-29(41)19-38(25)21-36-31)33(43)27-17-22-6-2-3-9-26(22)46-27/h2-4,6-9,16-17,21,32H,5,10-15,18-20H2,1H3,(H,34,40)(H,35,41).
What are the key properties of 16-(1-benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
16-(1-benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione has a molecular weight of 644.75 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(1-benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is sourced from PubChem (CID 138809482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).