4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid

C23H23N3O5S — CID 59803093

IUPAC4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1nc2sc3c(c2c(=O)[nH]1)CCC1(CCN(C(=O)OCc2ccccc2)CC1)C3
InChIInChI=1S/C23H23N3O5S/c27-19-17-15-6-7-23(12-16(15)32-20(17)25-18(24-19)21(28)29)8-10-26(11-9-23)22(30)31-13-14-4-2-1-3-5-14/h1-5H,6-13H2,(H,28,29)(H,24,25,27)
InChIKeyNZXKFAMBVYHFAZ-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.59
Rot. Bonds3

About 4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid

4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid (PubChem CID 59803093) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid
PubChem CID59803093
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1nc2sc3c(c2c(=O)[nH]1)CCC1(CCN(C(=O)OCc2ccccc2)CC1)C3
InChIInChI=1S/C23H23N3O5S/c27-19-17-15-6-7-23(12-16(15)32-20(17)25-18(24-19)21(28)29)8-10-26(11-9-23)22(30)31-13-14-4-2-1-3-5-14/h1-5H,6-13H2,(H,28,29)(H,24,25,27)
InChIKeyNZXKFAMBVYHFAZ-UHFFFAOYSA-N
XLogP3.59
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid with MolForge

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Related Compounds

benzyl 2-(hydroxymethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135393412
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 159468407
benzyl 2-(2-hydroxyethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 142324856
5-phenylmethoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid
CID 167731256
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
benzyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 59433376
benzyl (4R)-2-oxo-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 97169065
benzyl 2-oxo-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 71649492

Frequently Asked Questions

What is the IUPAC name of 4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid (CID 59803093) is 4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid is O=C(O)c1nc2sc3c(c2c(=O)[nH]1)CCC1(CCN(C(=O)OCc2ccccc2)CC1)C3.
What is the InChIKey of 4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid?
The InChIKey is NZXKFAMBVYHFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c27-19-17-15-6-7-23(12-16(15)32-20(17)25-18(24-19)21(28)29)8-10-26(11-9-23)22(30)31-13-14-4-2-1-3-5-14/h1-5H,6-13H2,(H,28,29)(H,24,25,27).
What are the key properties of 4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid?
4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid has a molecular weight of 453.52 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 59803093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).