(4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-5,10-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide

C31H29FN4O7S — CID 91542657

About (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-5,10-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide

(4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-5,10-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide (PubChem CID 91542657) has the molecular formula C31H29FN4O7S and a molecular weight of 620.66 g/mol. Its IUPAC name is (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-5,10-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-5,10-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
• PubChem CID: 91542657
• Molecular Formula: C31H29FN4O7S
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.17
• IUPAC Name: (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-5,10-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
• SMILES: CC1c2ccc(Nc3nc(-c4ccc(F)cc4)cs3)c(O)c2C(=O)C2C(=O)C3C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
• InChI: InChI=1S/C31H29FN4O7S/c1-11-14-8-9-15(34-31-35-16(10-44-31)12-4-6-13(32)7-5-12)24(37)18(14)26(39)20-17(11)25(38)19-21(27(20)40)28(41)22(30(33)43)29(42)23(19)36(2)3/h4-11,17,19-23,25,37-38H,1-3H3,(H2,33,43)(H,34,35)/t11?,17?,19?,20?,21?,22?,23-,25?/m0/s1
• InChIKey: HLZDZLGHQBYGRM-UJVWQLGJSA-N
• XLogP: 2.29
• TPSA: 179.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-5,10-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-5,10-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide (CID 91542657) is (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-5,10-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-5,10-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-5,10-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide is CC1c2ccc(Nc3nc(-c4ccc(F)cc4)cs3)c(O)c2C(=O)C2C(=O)C3C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21.

What is the InChIKey of (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-5,10-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?

The InChIKey is HLZDZLGHQBYGRM-UJVWQLGJSA-N. The full InChI is InChI=1S/C31H29FN4O7S/c1-11-14-8-9-15(34-31-35-16(10-44-31)12-4-6-13(32)7-5-12)24(37)18(14)26(39)20-17(11)25(38)19-21(27(20)40)28(41)22(30(33)43)29(42)23(19)36(2)3/h4-11,17,19-23,25,37-38H,1-3H3,(H2,33,43)(H,34,35)/t11?,17?,19?,20?,21?,22?,23-,25?/m0/s1.

What are the key properties of (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-5,10-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?

(4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-5,10-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide has a molecular weight of 620.66 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-5,10-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91542657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).