(2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C27H31N3O3S — CID 92715317

IUPAC(2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2c3sc4c(c3C(=O)N[C@H]2c2ccc(N(C)C)cc2)CCCC4)cc1OC
InChIInChI=1S/C27H31N3O3S/c1-29(2)19-12-10-18(11-13-19)25-28-26(31)24-20-7-5-6-8-23(20)34-27(24)30(25)16-17-9-14-21(32-3)22(15-17)33-4/h9-15,25H,5-8,16H2,1-4H3,(H,28,31)/t25-/m1/s1
InChIKeyHYZKWPRMTLGVII-RUZDIDTESA-N
MW477.63 g/mol
LogP5.16
Rot. Bonds6

About (2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 92715317) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is (2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID92715317
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name(2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2c3sc4c(c3C(=O)N[C@H]2c2ccc(N(C)C)cc2)CCCC4)cc1OC
InChIInChI=1S/C27H31N3O3S/c1-29(2)19-12-10-18(11-13-19)25-28-26(31)24-20-7-5-6-8-23(20)34-27(24)30(25)16-17-9-14-21(32-3)22(15-17)33-4/h9-15,25H,5-8,16H2,1-4H3,(H,28,31)/t25-/m1/s1
InChIKeyHYZKWPRMTLGVII-RUZDIDTESA-N
XLogP5.16
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze (2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92715306
(2R)-2-(3,4-dimethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 957962
2-(3-ethoxy-4-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4770727
5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1173781
2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide
CID 86929184
(2R)-2-(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 687419
2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 171982630
2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23967736
(5R)-11-benzyl-5-(3,4-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 40796357
10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2411459
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829719
4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79119947

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 92715317) is (2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(CN2c3sc4c(c3C(=O)N[C@H]2c2ccc(N(C)C)cc2)CCCC4)cc1OC.
What is the InChIKey of (2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is HYZKWPRMTLGVII-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-29(2)19-12-10-18(11-13-19)25-28-26(31)24-20-7-5-6-8-23(20)34-27(24)30(25)16-17-9-14-21(32-3)22(15-17)33-4/h9-15,25H,5-8,16H2,1-4H3,(H,28,31)/t25-/m1/s1.
What are the key properties of (2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 477.63 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 92715317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).