(4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H25ClN2O7S — CID 91164647

IUPAC(4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCNC(=O)C1C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(-c5ccc(Cl)s5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C26H25ClN2O7S/c1-28-25(35)19-22(32)20(29(2)3)13-9-10-8-12-11(15-6-7-16(27)37-15)4-5-14(30)18(12)21(31)17(10)23(33)26(13,36)24(19)34/h4-7,10,13,17,19-20,30,36H,8-9H2,1-3H3,(H,28,35)/t10-,13-,17?,19?,20-,26-/m0/s1
InChIKeyYGOLRTVEHPLRRN-LUHIYKOKSA-N
MW545.01 g/mol
LogP1.51
Rot. Bonds3

About (4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91164647) has the molecular formula C26H25ClN2O7S and a molecular weight of 545.01 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91164647
Molecular FormulaC26H25ClN2O7S
Molecular Weight545.01 g/mol
Exact Mass544.11
IUPAC Name(4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCNC(=O)C1C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(-c5ccc(Cl)s5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C26H25ClN2O7S/c1-28-25(35)19-22(32)20(29(2)3)13-9-10-8-12-11(15-6-7-16(27)37-15)4-5-14(30)18(12)21(31)17(10)23(33)26(13,36)24(19)34/h4-7,10,13,17,19-20,30,36H,8-9H2,1-3H3,(H,28,35)/t10-,13-,17?,19?,20-,26-/m0/s1
InChIKeyYGOLRTVEHPLRRN-LUHIYKOKSA-N
XLogP1.51
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.01
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91027871
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797746
(4S,4aS,5aR,12aS)-9-(4-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91444355
(4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90718479
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90896335
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methylaminomethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91603241
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580
(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663
(4R,4aR,5aS,12aR)-7-bromo-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90939654
4-(dimethylamino)-10,12a-dihydroxy-7-(5-methylthiophen-2-yl)-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 123905272
(4S,4aS,5aR,12aS)-N-[[(2-chloroacetyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91009590

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91164647) is (4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CNC(=O)C1C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(-c5ccc(Cl)s5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is YGOLRTVEHPLRRN-LUHIYKOKSA-N. The full InChI is InChI=1S/C26H25ClN2O7S/c1-28-25(35)19-22(32)20(29(2)3)13-9-10-8-12-11(15-6-7-16(27)37-15)4-5-14(30)18(12)21(31)17(10)23(33)26(13,36)24(19)34/h4-7,10,13,17,19-20,30,36H,8-9H2,1-3H3,(H,28,35)/t10-,13-,17?,19?,20-,26-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 545.01 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91164647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).