(7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H17BrN2OS2 — CID 40861654

IUPAC(7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc(SCc4ccc(Br)cc4)[nH]c(=O)c23)C1
InChIInChI=1S/C18H17BrN2OS2/c1-10-2-7-13-14(8-10)24-17-15(13)16(22)20-18(21-17)23-9-11-3-5-12(19)6-4-11/h3-6,10H,2,7-9H2,1H3,(H,20,21,22)/t10-/m0/s1
InChIKeyPWFQUIROLKJJKD-JTQLQIEISA-N
MW421.39 g/mol
LogP5.16
Rot. Bonds3

About (7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 40861654) has the molecular formula C18H17BrN2OS2 and a molecular weight of 421.39 g/mol. Its IUPAC name is (7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID40861654
Molecular FormulaC18H17BrN2OS2
Molecular Weight421.39 g/mol
Exact Mass420.00
IUPAC Name(7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc(SCc4ccc(Br)cc4)[nH]c(=O)c23)C1
InChIInChI=1S/C18H17BrN2OS2/c1-10-2-7-13-14(8-10)24-17-15(13)16(22)20-18(21-17)23-9-11-3-5-12(19)6-4-11/h3-6,10H,2,7-9H2,1H3,(H,20,21,22)/t10-/m0/s1
InChIKeyPWFQUIROLKJJKD-JTQLQIEISA-N
XLogP5.16
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

methyl 4-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 8783821
7-methyl-2-(3-phenylpropylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23411334
(7R)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8784026
2-[3-(4-ethylphenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23411569
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4600248
2-[(4-bromophenyl)methylsulfanyl]-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4682280
(7S)-2-[(4-fluorophenyl)methylsulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928911
N,N-dimethyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8783893
(7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28525610
2-(4-ethylphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268709
4-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 44636113
N-[(4-methoxyphenyl)methyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1460206

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 40861654) is (7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3nc(SCc4ccc(Br)cc4)[nH]c(=O)c23)C1.
What is the InChIKey of (7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PWFQUIROLKJJKD-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17BrN2OS2/c1-10-2-7-13-14(8-10)24-17-15(13)16(22)20-18(21-17)23-9-11-3-5-12(19)6-4-11/h3-6,10H,2,7-9H2,1H3,(H,20,21,22)/t10-/m0/s1.
What are the key properties of (7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 421.39 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40861654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).