9-[5-[(tert-butylamino)methyl]thiophen-2-yl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C32H40N4O7S — CID 123784992

About 9-[5-[(tert-butylamino)methyl]thiophen-2-yl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

9-[5-[(tert-butylamino)methyl]thiophen-2-yl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123784992) has the molecular formula C32H40N4O7S and a molecular weight of 624.76 g/mol. Its IUPAC name is 9-[5-[(tert-butylamino)methyl]thiophen-2-yl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-[5-[(tert-butylamino)methyl]thiophen-2-yl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123784992
• Molecular Formula: C32H40N4O7S
• Molecular Weight: 624.76 g/mol
• Exact Mass: 624.26
• IUPAC Name: 9-[5-[(tert-butylamino)methyl]thiophen-2-yl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(-c2ccc(CNC(C)(C)C)s2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
• InChI: InChI=1S/C32H40N4O7S/c1-31(2,3)34-13-15-8-9-20(44-15)17-12-19(35(4)5)16-10-14-11-18-24(36(6)7)27(39)23(30(33)42)29(41)32(18,43)28(40)21(14)26(38)22(16)25(17)37/h8-9,12,14,18,21,23-24,34,37,43H,10-11,13H2,1-7H3,(H2,33,42)
• InChIKey: KTFRLGKHGCREDM-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 170.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.76
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[5-[(tert-butylamino)methyl]thiophen-2-yl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 9-[5-[(tert-butylamino)methyl]thiophen-2-yl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123784992) is 9-[5-[(tert-butylamino)methyl]thiophen-2-yl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 9-[5-[(tert-butylamino)methyl]thiophen-2-yl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 9-[5-[(tert-butylamino)methyl]thiophen-2-yl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(-c2ccc(CNC(C)(C)C)s2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O.

What is the InChIKey of 9-[5-[(tert-butylamino)methyl]thiophen-2-yl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is KTFRLGKHGCREDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O7S/c1-31(2,3)34-13-15-8-9-20(44-15)17-12-19(35(4)5)16-10-14-11-18-24(36(6)7)27(39)23(30(33)42)29(41)32(18,43)28(40)21(14)26(38)22(16)25(17)37/h8-9,12,14,18,21,23-24,34,37,43H,10-11,13H2,1-7H3,(H2,33,42).

What are the key properties of 9-[5-[(tert-butylamino)methyl]thiophen-2-yl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

9-[5-[(tert-butylamino)methyl]thiophen-2-yl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 624.76 g/mol, XLogP of 1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[(tert-butylamino)methyl]thiophen-2-yl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123784992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).