3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-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;formic acid

C40H40N6O7S — CID 171322805

IUPAC3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-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;formic acid
SMILESO=C1CN(C(=O)C=Cc2ccccc2)CCNC(=O)Cn2cnc3c2CCN(C(=O)c2csc4ccccc24)C3c2cccc(c2)OCCCN1.O=CO
InChIInChI=1S/C39H38N6O5S.CH2O2/c46-34-23-43(36(48)15-14-27-8-2-1-3-9-27)20-18-41-35(47)24-44-26-42-37-32(44)16-19-45(39(49)31-25-51-33-13-5-4-12-30(31)33)38(37)28-10-6-11-29(22-28)50-21-7-17-40-34;2-1-3/h1-6,8-15,22,25-26,38H,7,16-21,23-24H2,(H,40,46)(H,41,47);1H,(H,2,3)
InChIKeyUVUKHOTVGNERBO-UHFFFAOYSA-N
MW748.86 g/mol
LogP4.14
Rot. Bonds3

About 3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-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;formic acid

3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-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;formic acid (PubChem CID 171322805) has the molecular formula C40H40N6O7S and a molecular weight of 748.86 g/mol. Its IUPAC name is 3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-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;formic acid.

Molecular Properties

Compound Name3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-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;formic acid
PubChem CID171322805
Molecular FormulaC40H40N6O7S
Molecular Weight748.86 g/mol
Exact Mass748.27
IUPAC Name3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-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;formic acid
SMILESO=C1CN(C(=O)C=Cc2ccccc2)CCNC(=O)Cn2cnc3c2CCN(C(=O)c2csc4ccccc24)C3c2cccc(c2)OCCCN1.O=CO
InChIInChI=1S/C39H38N6O5S.CH2O2/c46-34-23-43(36(48)15-14-27-8-2-1-3-9-27)20-18-41-35(47)24-44-26-42-37-32(44)16-19-45(39(49)31-25-51-33-13-5-4-12-30(31)33)38(37)28-10-6-11-29(22-28)50-21-7-17-40-34;2-1-3/h1-6,8-15,22,25-26,38H,7,16-21,23-24H2,(H,40,46)(H,41,47);1H,(H,2,3)
InChIKeyUVUKHOTVGNERBO-UHFFFAOYSA-N
XLogP4.14
TPSA163.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.86
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-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;formic acid with MolForge

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Related Compounds

16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-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 139598901
16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-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 139599135
3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-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 138807305
16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-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 138809291
20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one
CID 138806520
1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
CID 55153408
acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 166600249
3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile
CID 171153491
4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976459
(2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155918704
(2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 171152150
3-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one
CID 131898473

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-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;formic acid?
The IUPAC name of 3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-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;formic acid (CID 171322805) is 3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-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;formic acid.
What is the SMILES notation for 3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-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;formic acid?
The canonical SMILES for 3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-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;formic acid is O=C1CN(C(=O)C=Cc2ccccc2)CCNC(=O)Cn2cnc3c2CCN(C(=O)c2csc4ccccc24)C3c2cccc(c2)OCCCN1.O=CO.
What is the InChIKey of 3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-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;formic acid?
The InChIKey is UVUKHOTVGNERBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O5S.CH2O2/c46-34-23-43(36(48)15-14-27-8-2-1-3-9-27)20-18-41-35(47)24-44-26-42-37-32(44)16-19-45(39(49)31-25-51-33-13-5-4-12-30(31)33)38(37)28-10-6-11-29(22-28)50-21-7-17-40-34;2-1-3/h1-6,8-15,22,25-26,38H,7,16-21,23-24H2,(H,40,46)(H,41,47);1H,(H,2,3).
What are the key properties of 3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-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;formic acid?
3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-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;formic acid has a molecular weight of 748.86 g/mol, XLogP of 4.14, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-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;formic acid is sourced from PubChem (CID 171322805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).