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

C23H25N7O3S2 — CID 118541487

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

(7S)-N-[2-(dimethylamino)-2-oxoethyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 118541487) has the molecular formula C23H25N7O3S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is (7S)-N-[2-(dimethylamino)-2-oxoethyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-[2-(dimethylamino)-2-oxoethyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 118541487
• Molecular Formula: C23H25N7O3S2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.15
• IUPAC Name: (7S)-N-[2-(dimethylamino)-2-oxoethyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CC(=O)N(C)C)C3
• InChI: InChI=1S/C23H25N7O3S2/c1-29(2)19(31)10-30(3)23(32)12-5-6-13-17(7-12)34-22-20(13)21(24-11-25-22)26-14-9-18-15(27-28-35-18)8-16(14)33-4/h8-9,11-12H,5-7,10H2,1-4H3,(H,24,25,26)/t12-/m0/s1
• InChIKey: NNNSTKYAQPQUDG-LBPRGKRZSA-N
• XLogP: 3.10
• TPSA: 113.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (7S)-N-[2-(dimethylamino)-2-oxoethyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 118541487) is (7S)-N-[2-(dimethylamino)-2-oxoethyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for (7S)-N-[2-(dimethylamino)-2-oxoethyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CC(=O)N(C)C)C3.

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

The InChIKey is NNNSTKYAQPQUDG-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H25N7O3S2/c1-29(2)19(31)10-30(3)23(32)12-5-6-13-17(7-12)34-22-20(13)21(24-11-25-22)26-14-9-18-15(27-28-35-18)8-16(14)33-4/h8-9,11-12H,5-7,10H2,1-4H3,(H,24,25,26)/t12-/m0/s1.

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

(7S)-N-[2-(dimethylamino)-2-oxoethyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-[2-(dimethylamino)-2-oxoethyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118541487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).