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

C28H38N8O2S2 — CID 140796877

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

N,N-bis[3-(dimethylamino)propyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 140796877) has the molecular formula C28H38N8O2S2 and a molecular weight of 582.80 g/mol. Its IUPAC name is N,N-bis[3-(dimethylamino)propyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N,N-bis[3-(dimethylamino)propyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 140796877
• Molecular Formula: C28H38N8O2S2
• Molecular Weight: 582.80 g/mol
• Exact Mass: 582.26
• IUPAC Name: N,N-bis[3-(dimethylamino)propyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CCC(C(=O)N(CCCN(C)C)CCCN(C)C)C3
• InChI: InChI=1S/C28H38N8O2S2/c1-34(2)10-6-12-36(13-7-11-35(3)4)28(37)18-8-9-19-23(14-18)39-27-25(19)26(29-17-30-27)31-20-16-24-21(32-33-40-24)15-22(20)38-5/h15-18H,6-14H2,1-5H3,(H,29,30,31)
• InChIKey: GTZUDUNIMKVOOW-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 99.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.80
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N,N-bis[3-(dimethylamino)propyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 140796877) is N,N-bis[3-(dimethylamino)propyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for N,N-bis[3-(dimethylamino)propyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CCC(C(=O)N(CCCN(C)C)CCCN(C)C)C3.

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

The InChIKey is GTZUDUNIMKVOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O2S2/c1-34(2)10-6-12-36(13-7-11-35(3)4)28(37)18-8-9-19-23(14-18)39-27-25(19)26(29-17-30-27)31-20-16-24-21(32-33-40-24)15-22(20)38-5/h15-18H,6-14H2,1-5H3,(H,29,30,31).

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

N,N-bis[3-(dimethylamino)propyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 582.80 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[3-(dimethylamino)propyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 140796877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).