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

C40H44ClN9O4S2 — CID 158970627

About (7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N,N-dimethyl-4-[[6-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-isoindol-5-yl]amino]-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)-N,N-dimethyl-4-[[6-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 158970627) has the molecular formula C40H44ClN9O4S2 and a molecular weight of 814.44 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)-N,N-dimethyl-4-[[6-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-isoindol-5-yl]amino]-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)-N,N-dimethyl-4-[[6-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 158970627
• Molecular Formula: C40H44ClN9O4S2
• Molecular Weight: 814.44 g/mol
• Exact Mass: 813.26
• IUPAC Name: (7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N,N-dimethyl-4-[[6-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-isoindol-5-yl]amino]-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)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4OCCN4CCCC4=O)CN=C5)c23)C1
• InChI: InChI=1S/C27H30N6O3S.C13H14ClN3OS/c1-32(2)27(35)16-5-6-19-22(12-16)37-26-24(19)25(29-15-30-26)31-20-10-17-13-28-14-18(17)11-21(20)36-9-8-33-7-3-4-23(33)34;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,3-9,12,14H2,1-2H3,(H,29,30,31);6-7H,3-5H2,1-2H3/t16-;7-/m00/s1
• InChIKey: JNTQAFGSLOWUTL-PIUSWTIESA-N
• XLogP: 6.10
• TPSA: 146.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.44
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)-N,N-dimethyl-4-[[6-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-isoindol-5-yl]amino]-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)-N,N-dimethyl-4-[[6-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 158970627) is (7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N,N-dimethyl-4-[[6-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-isoindol-5-yl]amino]-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)-N,N-dimethyl-4-[[6-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-isoindol-5-yl]amino]-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)-N,N-dimethyl-4-[[6-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-isoindol-5-yl]amino]-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)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4OCCN4CCCC4=O)CN=C5)c23)C1.

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)-N,N-dimethyl-4-[[6-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is JNTQAFGSLOWUTL-PIUSWTIESA-N. The full InChI is InChI=1S/C27H30N6O3S.C13H14ClN3OS/c1-32(2)27(35)16-5-6-19-22(12-16)37-26-24(19)25(29-15-30-26)31-20-10-17-13-28-14-18(17)11-21(20)36-9-8-33-7-3-4-23(33)34;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,3-9,12,14H2,1-2H3,(H,29,30,31);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)-N,N-dimethyl-4-[[6-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-isoindol-5-yl]amino]-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)-N,N-dimethyl-4-[[6-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 814.44 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)-N,N-dimethyl-4-[[6-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 158970627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).