(7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C42H44N12O5S4 — CID 157228323

About (7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

(7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 157228323) has the molecular formula C42H44N12O5S4 and a molecular weight of 925.16 g/mol. Its IUPAC name is (7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 157228323
• Molecular Formula: C42H44N12O5S4
• Molecular Weight: 925.16 g/mol
• Exact Mass: 924.24
• IUPAC Name: (7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: CCN(CCN(C)C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5snnc5cc4OC)c23)C1.COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)O)C3
• InChI: InChI=1S/C24H29N7O2S2.C18H15N5O3S2/c1-5-31(9-8-30(2)3)24(32)14-6-7-15-19(10-14)34-23-21(15)22(25-13-26-23)27-16-12-20-17(28-29-35-20)11-18(16)33-4;1-26-12-5-11-14(28-23-22-11)6-10(12)21-16-15-9-3-2-8(18(24)25)4-13(9)27-17(15)20-7-19-16/h11-14H,5-10H2,1-4H3,(H,25,26,27);5-8H,2-4H2,1H3,(H,24,25)(H,19,20,21)/t14-;8-/m00/s1
• InChIKey: ATUSXWCUDWEQQO-QHVORSOKSA-N
• XLogP: 7.60
• TPSA: 206.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.16
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The IUPAC name of (7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 157228323) is (7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

What is the SMILES notation for (7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for (7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is CCN(CCN(C)C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5snnc5cc4OC)c23)C1.COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)O)C3.

What is the InChIKey of (7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The InChIKey is ATUSXWCUDWEQQO-QHVORSOKSA-N. The full InChI is InChI=1S/C24H29N7O2S2.C18H15N5O3S2/c1-5-31(9-8-30(2)3)24(32)14-6-7-15-19(10-14)34-23-21(15)22(25-13-26-23)27-16-12-20-17(28-29-35-20)11-18(16)33-4;1-26-12-5-11-14(28-23-22-11)6-10(12)21-16-15-9-3-2-8(18(24)25)4-13(9)27-17(15)20-7-19-16/h11-14H,5-10H2,1-4H3,(H,25,26,27);5-8H,2-4H2,1H3,(H,24,25)(H,19,20,21)/t14-;8-/m00/s1.

What are the key properties of (7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

(7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 925.16 g/mol, XLogP of 7.60, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 157228323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).