1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one

C19H17BrN2OS2 — CID 4837000

IUPAC1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one
SMILESCC(Sc1ncnc2sc3c(c12)CCCC3)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2OS2/c1-11(17(23)12-6-8-13(20)9-7-12)24-18-16-14-4-2-3-5-15(14)25-19(16)22-10-21-18/h6-11H,2-5H2,1H3
InChIKeyDLCMZHYVDYWHJG-UHFFFAOYSA-N
MW433.40 g/mol
LogP5.70
Rot. Bonds4

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

1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one (PubChem CID 4837000) has the molecular formula C19H17BrN2OS2 and a molecular weight of 433.40 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one
PubChem CID4837000
Molecular FormulaC19H17BrN2OS2
Molecular Weight433.40 g/mol
Exact Mass432.00
IUPAC Name1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one
SMILESCC(Sc1ncnc2sc3c(c12)CCCC3)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2OS2/c1-11(17(23)12-6-8-13(20)9-7-12)24-18-16-14-4-2-3-5-15(14)25-19(16)22-10-21-18/h6-11H,2-5H2,1H3
InChIKeyDLCMZHYVDYWHJG-UHFFFAOYSA-N
XLogP5.70
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.40
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-(1-acetyl-2,3-dihydroindol-5-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 46644851
(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
(2S)-N-(4-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886645
pentyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanoate
CID 5002441
(2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 1093548
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid
CID 4054438
(2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886161
(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
(2S)-N-(furan-2-ylmethyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886364
(2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886340

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one (CID 4837000) is 1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one is CC(Sc1ncnc2sc3c(c12)CCCC3)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one?
The InChIKey is DLCMZHYVDYWHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2OS2/c1-11(17(23)12-6-8-13(20)9-7-12)24-18-16-14-4-2-3-5-15(14)25-19(16)22-10-21-18/h6-11H,2-5H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one?
1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one has a molecular weight of 433.40 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one is sourced from PubChem (CID 4837000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).