4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid

C20H23N3O5S — CID 97426447

IUPAC4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid
SMILESCC1(C)C[C@@H](n2[nH]c(=O)c3c2NC(=O)CS[C@@H]3c2ccc(C(=O)O)cc2)CCO1
InChIInChI=1S/C20H23N3O5S/c1-20(2)9-13(7-8-28-20)23-17-15(18(25)22-23)16(29-10-14(24)21-17)11-3-5-12(6-4-11)19(26)27/h3-6,13,16H,7-10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t13-,16+/m0/s1
InChIKeyCAVGRHZCZXFJAK-XJKSGUPXSA-N
MW417.49 g/mol
LogP2.78
Rot. Bonds3

About 4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid

4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid (PubChem CID 97426447) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid
PubChem CID97426447
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid
SMILESCC1(C)C[C@@H](n2[nH]c(=O)c3c2NC(=O)CS[C@@H]3c2ccc(C(=O)O)cc2)CCO1
InChIInChI=1S/C20H23N3O5S/c1-20(2)9-13(7-8-28-20)23-17-15(18(25)22-23)16(29-10-14(24)21-17)11-3-5-12(6-4-11)19(26)27/h3-6,13,16H,7-10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t13-,16+/m0/s1
InChIKeyCAVGRHZCZXFJAK-XJKSGUPXSA-N
XLogP2.78
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid?
The IUPAC name of 4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid (CID 97426447) is 4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid?
The canonical SMILES for 4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid is CC1(C)C[C@@H](n2[nH]c(=O)c3c2NC(=O)CS[C@@H]3c2ccc(C(=O)O)cc2)CCO1.
What is the InChIKey of 4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid?
The InChIKey is CAVGRHZCZXFJAK-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-20(2)9-13(7-8-28-20)23-17-15(18(25)22-23)16(29-10-14(24)21-17)11-3-5-12(6-4-11)19(26)27/h3-6,13,16H,7-10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t13-,16+/m0/s1.
What are the key properties of 4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid?
4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid has a molecular weight of 417.49 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid is sourced from PubChem (CID 97426447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).