(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C32H40N4O7S — CID 140505521

About (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 140505521) has the molecular formula C32H40N4O7S and a molecular weight of 624.76 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 140505521
• Molecular Formula: C32H40N4O7S
• Molecular Weight: 624.76 g/mol
• Exact Mass: 624.26
• IUPAC Name: (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)Cc1ccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]4(C)C[C@]2(C)C3)s1
• InChI: InChI=1S/C32H40N4O7S/c1-30-12-17-18(35(5)6)11-16(19-10-9-15(44-19)13-34(3)4)23(37)20(17)24(38)22(30)28(41)32(43)27(40)21(29(33)42)25(39)26(36(7)8)31(32,2)14-30/h9-11,26,37-38,40,43H,12-14H2,1-8H3,(H2,33,42)/t26-,30+,31+,32-/m1/s1
• InChIKey: ISHMUZPQMWSUEK-SSHYCOHZSA-N
• XLogP: 2.60
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• 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	2.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 140505521) is (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is CN(C)Cc1ccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]4(C)C[C@]2(C)C3)s1.

What is the InChIKey of (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is ISHMUZPQMWSUEK-SSHYCOHZSA-N. The full InChI is InChI=1S/C32H40N4O7S/c1-30-12-17-18(35(5)6)11-16(19-10-9-15(44-19)13-34(3)4)23(37)20(17)24(38)22(30)28(41)32(43)27(40)21(29(33)42)25(39)26(36(7)8)31(32,2)14-30/h9-11,26,37-38,40,43H,12-14H2,1-8H3,(H2,33,42)/t26-,30+,31+,32-/m1/s1.

What are the key properties of (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 624.76 g/mol, XLogP of 2.60, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).