(7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[2-(dimethylamino)ethyl-methylamino]-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C39H47ClN10O2S2 — CID 159751306

About (7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[2-(dimethylamino)ethyl-methylamino]-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[2-(dimethylamino)ethyl-methylamino]-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 159751306) has the molecular formula C39H47ClN10O2S2 and a molecular weight of 787.46 g/mol. Its IUPAC name is (7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[2-(dimethylamino)ethyl-methylamino]-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[2-(dimethylamino)ethyl-methylamino]-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 159751306
• Molecular Formula: C39H47ClN10O2S2
• Molecular Weight: 787.46 g/mol
• Exact Mass: 786.30
• IUPAC Name: (7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[2-(dimethylamino)ethyl-methylamino]-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Cl)c23)C1.CN(C)CCN(C)c1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N(C)C)C4)C=NC2
• InChI: InChI=1S/C26H33N7OS.C13H14ClN3OS/c1-31(2)8-9-33(5)21-11-18-14-27-13-17(18)10-20(21)30-24-23-19-7-6-16(26(34)32(3)4)12-22(19)35-25(23)29-15-28-24;1-17(2)13(18)7-3-4-8-9(5-7)19-12-10(8)11(14)15-6-16-12/h10-11,13,15-16H,6-9,12,14H2,1-5H3,(H,28,29,30);6-7H,3-5H2,1-2H3/t16-;7-/m00/s1
• InChIKey: NDRNFBGOTULMNI-PIUSWTIESA-N
• XLogP: 6.10
• TPSA: 123.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.46
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[2-(dimethylamino)ethyl-methylamino]-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of (7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[2-(dimethylamino)ethyl-methylamino]-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 159751306) is (7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[2-(dimethylamino)ethyl-methylamino]-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for (7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[2-(dimethylamino)ethyl-methylamino]-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for (7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[2-(dimethylamino)ethyl-methylamino]-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Cl)c23)C1.CN(C)CCN(C)c1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N(C)C)C4)C=NC2.

What is the InChIKey of (7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[2-(dimethylamino)ethyl-methylamino]-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is NDRNFBGOTULMNI-PIUSWTIESA-N. The full InChI is InChI=1S/C26H33N7OS.C13H14ClN3OS/c1-31(2)8-9-33(5)21-11-18-14-27-13-17(18)10-20(21)30-24-23-19-7-6-16(26(34)32(3)4)12-22(19)35-25(23)29-15-28-24;1-17(2)13(18)7-3-4-8-9(5-7)19-12-10(8)11(14)15-6-16-12/h10-11,13,15-16H,6-9,12,14H2,1-5H3,(H,28,29,30);6-7H,3-5H2,1-2H3/t16-;7-/m00/s1.

What are the key properties of (7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[2-(dimethylamino)ethyl-methylamino]-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

(7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[2-(dimethylamino)ethyl-methylamino]-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 787.46 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[2-(dimethylamino)ethyl-methylamino]-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 159751306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).