2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid

C26H29N3O4S — CID 18378857

About 2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid

2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid (PubChem CID 18378857) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid
• PubChem CID: 18378857
• Molecular Formula: C26H29N3O4S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.19
• IUPAC Name: 2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid
• SMILES: O=C(O)CC1CCC(c2nc(NCc3ccc4c(c3)OCO4)c3c4c(sc3n2)CCCC4)CC1
• InChI: InChI=1S/C26H29N3O4S/c30-22(31)12-15-5-8-17(9-6-15)24-28-25(23-18-3-1-2-4-21(18)34-26(23)29-24)27-13-16-7-10-19-20(11-16)33-14-32-19/h7,10-11,15,17H,1-6,8-9,12-14H2,(H,30,31)(H,27,28,29)
• InChIKey: HZNJATLOVGMBQB-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid (CID 18378857) is 2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2nc(NCc3ccc4c(c3)OCO4)c3c4c(sc3n2)CCCC4)CC1.

What is the InChIKey of 2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid?

The InChIKey is HZNJATLOVGMBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c30-22(31)12-15-5-8-17(9-6-15)24-28-25(23-18-3-1-2-4-21(18)34-26(23)29-24)27-13-16-7-10-19-20(11-16)33-14-32-19/h7,10-11,15,17H,1-6,8-9,12-14H2,(H,30,31)(H,27,28,29).

What are the key properties of 2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid?

2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid has a molecular weight of 479.60 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 18378857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).