[(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

C49H55N11O4S2 — CID 159685998

About [(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

[(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 159685998) has the molecular formula C49H55N11O4S2 and a molecular weight of 926.19 g/mol. Its IUPAC name is [(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: [(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
• PubChem CID: 159685998
• Molecular Formula: C49H55N11O4S2
• Molecular Weight: 926.19 g/mol
• Exact Mass: 925.39
• IUPAC Name: [(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
• SMILES: CCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N(C)C)CN=C5)c23)C1.C[C@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N(C)C)CN=C5)c23)C1
• InChI: InChI=1S/C26H30N6O2S.C23H25N5O2S/c1-15-13-34-7-6-32(15)26(33)16-4-5-19-22(10-16)35-25-23(19)24(28-14-29-25)30-20-8-17-11-27-12-18(17)9-21(20)31(2)3;1-4-30-23(29)13-5-6-16-19(9-13)31-22-20(16)21(25-12-26-22)27-17-7-14-10-24-11-15(14)8-18(17)28(2)3/h8-9,11,14-16H,4-7,10,12-13H2,1-3H3,(H,28,29,30);7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,25,26,27)/t15-,16-;13-/m00/s1
• InChIKey: MVUPHUVARIEXTB-NNGBAFHVSA-N
• XLogP: 7.89
• TPSA: 162.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.19
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?

The IUPAC name of [(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (CID 159685998) is [(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.

What is the SMILES notation for [(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?

The canonical SMILES for [(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is CCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N(C)C)CN=C5)c23)C1.C[C@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N(C)C)CN=C5)c23)C1.

What is the InChIKey of [(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?

The InChIKey is MVUPHUVARIEXTB-NNGBAFHVSA-N. The full InChI is InChI=1S/C26H30N6O2S.C23H25N5O2S/c1-15-13-34-7-6-32(15)26(33)16-4-5-19-22(10-16)35-25-23(19)24(28-14-29-25)30-20-8-17-11-27-12-18(17)9-21(20)31(2)3;1-4-30-23(29)13-5-6-16-19(9-13)31-22-20(16)21(25-12-26-22)27-17-7-14-10-24-11-15(14)8-18(17)28(2)3/h8-9,11,14-16H,4-7,10,12-13H2,1-3H3,(H,28,29,30);7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,25,26,27)/t15-,16-;13-/m00/s1.

What are the key properties of [(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?

[(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 926.19 g/mol, XLogP of 7.89, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 159685998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).