(2-bromo-3-pyridinyl) 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate

C18H16BrN3O3S — CID 60581661

IUPAC(2-bromo-3-pyridinyl) 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
SMILESO=C(CCn1cnc2sc3c(c2c1=O)CCCC3)Oc1cccnc1Br
InChIInChI=1S/C18H16BrN3O3S/c19-16-12(5-3-8-20-16)25-14(23)7-9-22-10-21-17-15(18(22)24)11-4-1-2-6-13(11)26-17/h3,5,8,10H,1-2,4,6-7,9H2
InChIKeyIZGKONVJUFJFAL-UHFFFAOYSA-N
MW434.32 g/mol
LogP3.49
Rot. Bonds4

About (2-bromo-3-pyridinyl) 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate

(2-bromo-3-pyridinyl) 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 60581661) has the molecular formula C18H16BrN3O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl) 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl) 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID60581661
Molecular FormulaC18H16BrN3O3S
Molecular Weight434.32 g/mol
Exact Mass433.01
IUPAC Name(2-bromo-3-pyridinyl) 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
SMILESO=C(CCn1cnc2sc3c(c2c1=O)CCCC3)Oc1cccnc1Br
InChIInChI=1S/C18H16BrN3O3S/c19-16-12(5-3-8-20-16)25-14(23)7-9-22-10-21-17-15(18(22)24)11-4-1-2-6-13(11)26-17/h3,5,8,10H,1-2,4,6-7,9H2
InChIKeyIZGKONVJUFJFAL-UHFFFAOYSA-N
XLogP3.49
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 8891569
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 26984005
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 46673552
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 26983927
N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 32826304
3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55451054
N-benzyl-N-butan-2-yl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 46647546
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 42891042
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27007260
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 51270766
N-(2,3-dichlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 24529447

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl) 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of (2-bromo-3-pyridinyl) 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate (CID 60581661) is (2-bromo-3-pyridinyl) 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for (2-bromo-3-pyridinyl) 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for (2-bromo-3-pyridinyl) 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate is O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)Oc1cccnc1Br.
What is the InChIKey of (2-bromo-3-pyridinyl) 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is IZGKONVJUFJFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S/c19-16-12(5-3-8-20-16)25-14(23)7-9-22-10-21-17-15(18(22)24)11-4-1-2-6-13(11)26-17/h3,5,8,10H,1-2,4,6-7,9H2.
What are the key properties of (2-bromo-3-pyridinyl) 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
(2-bromo-3-pyridinyl) 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 434.32 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl) 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 60581661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).