7-tert-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one

C27H31N3O3S — CID 155524196

IUPAC7-tert-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one
SMILESCOc1ccc(-c2nc(=O)n(Cc3c(C)noc3C)c3sc4c(c23)CCC(C(C)(C)C)C4)cc1
InChIInChI=1S/C27H31N3O3S/c1-15-21(16(2)33-29-15)14-30-25-23(20-12-9-18(27(3,4)5)13-22(20)34-25)24(28-26(30)31)17-7-10-19(32-6)11-8-17/h7-8,10-11,18H,9,12-14H2,1-6H3
InChIKeyHEKRQMJLTJPSFB-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.94
Rot. Bonds4

About 7-tert-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one

7-tert-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one (PubChem CID 155524196) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 7-tert-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-tert-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one
PubChem CID155524196
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name7-tert-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one
SMILESCOc1ccc(-c2nc(=O)n(Cc3c(C)noc3C)c3sc4c(c23)CCC(C(C)(C)C)C4)cc1
InChIInChI=1S/C27H31N3O3S/c1-15-21(16(2)33-29-15)14-30-25-23(20-12-9-18(27(3,4)5)13-22(20)34-25)24(28-26(30)31)17-7-10-19(32-6)11-8-17/h7-8,10-11,18H,9,12-14H2,1-6H3
InChIKeyHEKRQMJLTJPSFB-UHFFFAOYSA-N
XLogP5.94
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-tert-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one (CID 155524196) is 7-tert-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-tert-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-tert-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one is COc1ccc(-c2nc(=O)n(Cc3c(C)noc3C)c3sc4c(c23)CCC(C(C)(C)C)C4)cc1.
What is the InChIKey of 7-tert-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one?
The InChIKey is HEKRQMJLTJPSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-15-21(16(2)33-29-15)14-30-25-23(20-12-9-18(27(3,4)5)13-22(20)34-25)24(28-26(30)31)17-7-10-19(32-6)11-8-17/h7-8,10-11,18H,9,12-14H2,1-6H3.
What are the key properties of 7-tert-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one?
7-tert-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one has a molecular weight of 477.63 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 155524196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).