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

C39H45ClN8O5S2 — CID 160549764

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

(7S)-4-chloro-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N-(2-methoxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 160549764) has the molecular formula C39H45ClN8O5S2 and a molecular weight of 805.43 g/mol. Its IUPAC name is (7S)-4-chloro-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N-(2-methoxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-4-chloro-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N-(2-methoxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 160549764
• Molecular Formula: C39H45ClN8O5S2
• Molecular Weight: 805.43 g/mol
• Exact Mass: 804.26
• IUPAC Name: (7S)-4-chloro-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N-(2-methoxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: COCCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Cl)c23)C1.COCCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4OC)CN=C5)c23)C1
• InChI: InChI=1S/C24H27N5O3S.C15H18ClN3O2S/c1-29(6-7-31-2)24(30)14-4-5-17-20(10-14)33-23-21(17)22(26-13-27-23)28-18-8-15-11-25-12-16(15)9-19(18)32-3;1-19(5-6-21-2)15(20)9-3-4-10-11(7-9)22-14-12(10)13(16)17-8-18-14/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,26,27,28);8-9H,3-7H2,1-2H3/t14-;9-/m00/s1
• InChIKey: QXXDDFJZUOMZSZ-FNADLCRPSA-N
• XLogP: 6.14
• TPSA: 144.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.43
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (7S)-4-chloro-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N-(2-methoxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 160549764) is (7S)-4-chloro-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N-(2-methoxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for (7S)-4-chloro-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N-(2-methoxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COCCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Cl)c23)C1.COCCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4OC)CN=C5)c23)C1.

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

The InChIKey is QXXDDFJZUOMZSZ-FNADLCRPSA-N. The full InChI is InChI=1S/C24H27N5O3S.C15H18ClN3O2S/c1-29(6-7-31-2)24(30)14-4-5-17-20(10-14)33-23-21(17)22(26-13-27-23)28-18-8-15-11-25-12-16(15)9-19(18)32-3;1-19(5-6-21-2)15(20)9-3-4-10-11(7-9)22-14-12(10)13(16)17-8-18-14/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,26,27,28);8-9H,3-7H2,1-2H3/t14-;9-/m00/s1.

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

(7S)-4-chloro-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N-(2-methoxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 805.43 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-chloro-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N-(2-methoxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 160549764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).