3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C22H23N3O4S — CID 58736659

IUPAC3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1csc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CC2)c1
InChIInChI=1S/C22H23N3O4S/c1-11-9-15(30-10-11)16(12-7-8-12)24-18-17(20(27)21(18)28)23-14-6-4-5-13(19(14)26)22(29)25(2)3/h4-6,9-10,12,16,23-24,26H,7-8H2,1-3H3/t16-/m1/s1
InChIKeyINYBOGRMHSJNKY-MRXNPFEDSA-N
MW425.51 g/mol
LogP3.37
Rot. Bonds7

About 3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 58736659) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID58736659
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1csc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CC2)c1
InChIInChI=1S/C22H23N3O4S/c1-11-9-15(30-10-11)16(12-7-8-12)24-18-17(20(27)21(18)28)23-14-6-4-5-13(19(14)26)22(29)25(2)3/h4-6,9-10,12,16,23-24,26H,7-8H2,1-3H3/t16-/m1/s1
InChIKeyINYBOGRMHSJNKY-MRXNPFEDSA-N
XLogP3.37
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 58736659) is 3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is Cc1csc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CC2)c1.
What is the InChIKey of 3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is INYBOGRMHSJNKY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-11-9-15(30-10-11)16(12-7-8-12)24-18-17(20(27)21(18)28)23-14-6-4-5-13(19(14)26)22(29)25(2)3/h4-6,9-10,12,16,23-24,26H,7-8H2,1-3H3/t16-/m1/s1.
What are the key properties of 3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 425.51 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 58736659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).