[3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate

C31H19Cl2NO5S2 — CID 68797841

IUPAC[3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1ccc(-c2cc3ccccc3o2)s1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H19Cl2NO5S2/c32-20-10-12-22(23(33)15-20)29(35)34(24-16-28(18-6-2-1-3-7-18)41-30(24)39-31(36)37)17-21-11-13-27(40-21)26-14-19-8-4-5-9-25(19)38-26/h1-16H,17H2,(H,36,37)
InChIKeyXJOSWISCIIDAHW-UHFFFAOYSA-N
MW620.54 g/mol
LogP10.10
Rot. Bonds7

About [3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate

[3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68797841) has the molecular formula C31H19Cl2NO5S2 and a molecular weight of 620.54 g/mol. Its IUPAC name is [3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68797841
Molecular FormulaC31H19Cl2NO5S2
Molecular Weight620.54 g/mol
Exact Mass619.01
IUPAC Name[3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1ccc(-c2cc3ccccc3o2)s1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H19Cl2NO5S2/c32-20-10-12-22(23(33)15-20)29(35)34(24-16-28(18-6-2-1-3-7-18)41-30(24)39-31(36)37)17-21-11-13-27(40-21)26-14-19-8-4-5-9-25(19)38-26/h1-16H,17H2,(H,36,37)
InChIKeyXJOSWISCIIDAHW-UHFFFAOYSA-N
XLogP10.10
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.54
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799403
(2S)-2-[[2-[5-(1-benzofuran-2-yl)thiophen-2-yl]acetyl]-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 5278821
[3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68800429
3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080242
[3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799633
[3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68798302
(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid
CID 59121721
3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 10028035
2-[[5-(1-benzofuran-2-yl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490155
2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490239
(2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 10187549
[3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799790

Frequently Asked Questions

What is the IUPAC name of [3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68797841) is [3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is O=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1ccc(-c2cc3ccccc3o2)s1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is XJOSWISCIIDAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19Cl2NO5S2/c32-20-10-12-22(23(33)15-20)29(35)34(24-16-28(18-6-2-1-3-7-18)41-30(24)39-31(36)37)17-21-11-13-27(40-21)26-14-19-8-4-5-9-25(19)38-26/h1-16H,17H2,(H,36,37).
What are the key properties of [3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 620.54 g/mol, XLogP of 10.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68797841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).