2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid

C14H14N2O4S2 — CID 4054438

IUPAC2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid
SMILESO=C(O)CC(Sc1ncnc2sc3c(c12)CCCC3)C(=O)O
InChIInChI=1S/C14H14N2O4S2/c17-10(18)5-9(14(19)20)22-13-11-7-3-1-2-4-8(7)21-12(11)15-6-16-13/h6,9H,1-5H2,(H,17,18)(H,19,20)
InChIKeyNXKXGXMBRHASBB-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.59
Rot. Bonds5

About 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid

2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid (PubChem CID 4054438) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid
PubChem CID4054438
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Name2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid
SMILESO=C(O)CC(Sc1ncnc2sc3c(c12)CCCC3)C(=O)O
InChIInChI=1S/C14H14N2O4S2/c17-10(18)5-9(14(19)20)22-13-11-7-3-1-2-4-8(7)21-12(11)15-6-16-13/h6,9H,1-5H2,(H,17,18)(H,19,20)
InChIKeyNXKXGXMBRHASBB-UHFFFAOYSA-N
XLogP2.59
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanoic acid
CID 793585
2-ethoxyethyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate
CID 4161397
3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanoic acid
CID 35477207
1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one
CID 4837000
N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 78762956
(2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886380
pentyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanoate
CID 5002441
(2S)-N-benzyl-N-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886742
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886910
(2R)-N-ethyl-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 2674037
N-[2-(4-fluorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886182
(2S)-1-(4-ethylpiperazin-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one
CID 7886870

Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid?
The IUPAC name of 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid (CID 4054438) is 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid.
What is the SMILES notation for 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid?
The canonical SMILES for 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid is O=C(O)CC(Sc1ncnc2sc3c(c12)CCCC3)C(=O)O.
What is the InChIKey of 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid?
The InChIKey is NXKXGXMBRHASBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S2/c17-10(18)5-9(14(19)20)22-13-11-7-3-1-2-4-8(7)21-12(11)15-6-16-13/h6,9H,1-5H2,(H,17,18)(H,19,20).
What are the key properties of 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid?
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid has a molecular weight of 338.41 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid is sourced from PubChem (CID 4054438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).