[(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C23H23N5O2S — CID 160897790

About [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

[(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 160897790) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• PubChem CID: 160897790
• Molecular Formula: C23H23N5O2S
• Molecular Weight: 433.54 g/mol
• Exact Mass: 433.16
• IUPAC Name: [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• SMILES: O=C(C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1)N1CC[C@@H](O)C1
• InChI: InChI=1S/C23H23N5O2S/c29-17-5-6-28(11-17)23(30)13-2-4-18-19(8-13)31-22-20(18)21(25-12-26-22)27-16-3-1-14-9-24-10-15(14)7-16/h1,3,7,10,12-13,17,29H,2,4-6,8-9,11H2,(H,25,26,27)/t13?,17-/m1/s1
• InChIKey: SPCGDNIZEIXOGH-LRHAYUFXSA-N
• XLogP: 3.07
• TPSA: 90.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.54
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 160897790) is [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

What is the SMILES notation for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The canonical SMILES for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is O=C(C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1)N1CC[C@@H](O)C1.

What is the InChIKey of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The InChIKey is SPCGDNIZEIXOGH-LRHAYUFXSA-N. The full InChI is InChI=1S/C23H23N5O2S/c29-17-5-6-28(11-17)23(30)13-2-4-18-19(8-13)31-22-20(18)21(25-12-26-22)27-16-3-1-14-9-24-10-15(14)7-16/h1,3,7,10,12-13,17,29H,2,4-6,8-9,11H2,(H,25,26,27)/t13?,17-/m1/s1.

What are the key properties of [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

[(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 433.54 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 160897790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).