(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate

C15H16N3O2S- — CID 11899948

IUPAC(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1CCCN1c1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C15H17N3O2S/c19-15(20)10-5-3-7-18(10)13-12-9-4-1-2-6-11(9)21-14(12)17-8-16-13/h8,10H,1-7H2,(H,19,20)/p-1/t10-/m0/s1
InChIKeyOHAROILTPACKME-JTQLQIEISA-M
MW302.38 g/mol
LogP1.29
Rot. Bonds2

About (2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate

(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate (PubChem CID 11899948) has the molecular formula C15H16N3O2S- and a molecular weight of 302.38 g/mol. Its IUPAC name is (2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate
PubChem CID11899948
Molecular FormulaC15H16N3O2S-
Molecular Weight302.38 g/mol
Exact Mass302.10
IUPAC Name(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1CCCN1c1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C15H17N3O2S/c19-15(20)10-5-3-7-18(10)13-12-9-4-1-2-6-11(9)21-14(12)17-8-16-13/h8,10H,1-7H2,(H,19,20)/p-1/t10-/m0/s1
InChIKeyOHAROILTPACKME-JTQLQIEISA-M
XLogP1.29
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 7367723
2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
CID 97075973
(3R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 2509943
4-methyl-2-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol
CID 119037589
(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 9283177
[(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea
CID 97085354
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]acetamide
CID 133274961
[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]methanol
CID 17424305
2-[(2R,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]acetic acid
CID 167816971
1-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid
CID 82065732
(3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 97248159

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate (CID 11899948) is (2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate is O=C([O-])[C@@H]1CCCN1c1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of (2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate?
The InChIKey is OHAROILTPACKME-JTQLQIEISA-M. The full InChI is InChI=1S/C15H17N3O2S/c19-15(20)10-5-3-7-18(10)13-12-9-4-1-2-6-11(9)21-14(12)17-8-16-13/h8,10H,1-7H2,(H,19,20)/p-1/t10-/m0/s1.
What are the key properties of (2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate?
(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate has a molecular weight of 302.38 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11899948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).