3-(2-methylfuran-3-carbonyl)-16-(3-thiophen-3-yl-1H-pyrazole-5-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

C35H36N8O6S — CID 139598527

IUPAC3-(2-methylfuran-3-carbonyl)-16-(3-thiophen-3-yl-1H-pyrazole-5-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
SMILESCc1occc1C(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc(-c4ccsc4)n[nH]2)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C35H36N8O6S/c1-22-26(7-14-48-22)34(46)43-11-6-29-32-33(43)23-4-2-5-25(16-23)49-13-3-9-36-30(44)18-41(12-10-37-31(45)19-42(29)21-38-32)35(47)28-17-27(39-40-28)24-8-15-50-20-24/h2,4-5,7-8,14-17,20-21,33H,3,6,9-13,18-19H2,1H3,(H,36,44)(H,37,45)(H,39,40)
InChIKeyXEZTWERACCPIIU-UHFFFAOYSA-N
MW696.79 g/mol
LogP3.18
Rot. Bonds3

About 3-(2-methylfuran-3-carbonyl)-16-(3-thiophen-3-yl-1H-pyrazole-5-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

3-(2-methylfuran-3-carbonyl)-16-(3-thiophen-3-yl-1H-pyrazole-5-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 (PubChem CID 139598527) has the molecular formula C35H36N8O6S and a molecular weight of 696.79 g/mol. Its IUPAC name is 3-(2-methylfuran-3-carbonyl)-16-(3-thiophen-3-yl-1H-pyrazole-5-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.

Molecular Properties

Compound Name3-(2-methylfuran-3-carbonyl)-16-(3-thiophen-3-yl-1H-pyrazole-5-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
PubChem CID139598527
Molecular FormulaC35H36N8O6S
Molecular Weight696.79 g/mol
Exact Mass696.25
IUPAC Name3-(2-methylfuran-3-carbonyl)-16-(3-thiophen-3-yl-1H-pyrazole-5-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
SMILESCc1occc1C(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc(-c4ccsc4)n[nH]2)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C35H36N8O6S/c1-22-26(7-14-48-22)34(46)43-11-6-29-32-33(43)23-4-2-5-25(16-23)49-13-3-9-36-30(44)18-41(12-10-37-31(45)19-42(29)21-38-32)35(47)28-17-27(39-40-28)24-8-15-50-20-24/h2,4-5,7-8,14-17,20-21,33H,3,6,9-13,18-19H2,1H3,(H,36,44)(H,37,45)(H,39,40)
InChIKeyXEZTWERACCPIIU-UHFFFAOYSA-N
XLogP3.18
TPSA167.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.79
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-(2-methylfuran-3-carbonyl)-16-(3-thiophen-3-yl-1H-pyrazole-5-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 with MolForge

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Related Compounds

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-imidazole-2-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(4-methylthiophene-2-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;2,2,2-trifluoroacetic acid
CID 159378539
N-((6-(4-methoxyphenyl)pyrimidin-4-yl)methyl)-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide
CID 122262430
16-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-[(ethylthio)acetyl]-23-oxa-3,8,10,13,16,19-hexaazatetracyclo[22.3.1.0~2,7~.0~6,10~]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 138806278
3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-16-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-23-oxa-3,8,10,13,16,19-hexaazatetracyclo[22.3.1.0~2,7~.0~6,10~]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 138806775
3-(3-methylsulfanylpropanoyl)-16-(3-phenyl-1H-pyrazole-5-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 139598445
3-[(3-methyl-5-isoxazolyl)acetyl]-16-{[1-methyl-3-(2-thienyl)-1H-pyrazol-5-yl]carbonyl}-23-oxa-3,8,10,13,16,19-hexaazatetracyclo[22.3.1.0~2,7~.0~6,10~]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 139599308
(11R)-11-isobutyl-15-{[3-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-19-oxa-3,6,9,12,15-pentaazatricyclo[18.3.1.0~2,6~]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione formate
CID 157019144
formic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 163341874

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylfuran-3-carbonyl)-16-(3-thiophen-3-yl-1H-pyrazole-5-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?
The IUPAC name of 3-(2-methylfuran-3-carbonyl)-16-(3-thiophen-3-yl-1H-pyrazole-5-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 139598527) is 3-(2-methylfuran-3-carbonyl)-16-(3-thiophen-3-yl-1H-pyrazole-5-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.
What is the SMILES notation for 3-(2-methylfuran-3-carbonyl)-16-(3-thiophen-3-yl-1H-pyrazole-5-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?
The canonical SMILES for 3-(2-methylfuran-3-carbonyl)-16-(3-thiophen-3-yl-1H-pyrazole-5-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 is Cc1occc1C(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc(-c4ccsc4)n[nH]2)CC(=O)NCCCOc2cccc(c2)C31.
What is the InChIKey of 3-(2-methylfuran-3-carbonyl)-16-(3-thiophen-3-yl-1H-pyrazole-5-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?
The InChIKey is XEZTWERACCPIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O6S/c1-22-26(7-14-48-22)34(46)43-11-6-29-32-33(43)23-4-2-5-25(16-23)49-13-3-9-36-30(44)18-41(12-10-37-31(45)19-42(29)21-38-32)35(47)28-17-27(39-40-28)24-8-15-50-20-24/h2,4-5,7-8,14-17,20-21,33H,3,6,9-13,18-19H2,1H3,(H,36,44)(H,37,45)(H,39,40).
What are the key properties of 3-(2-methylfuran-3-carbonyl)-16-(3-thiophen-3-yl-1H-pyrazole-5-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?
3-(2-methylfuran-3-carbonyl)-16-(3-thiophen-3-yl-1H-pyrazole-5-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 has a molecular weight of 696.79 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylfuran-3-carbonyl)-16-(3-thiophen-3-yl-1H-pyrazole-5-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 is sourced from PubChem (CID 139598527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).