7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

C27H28N2O7S — CID 118505040

IUPAC7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
SMILESCC(=O)c1ccsc1-c1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)CC3(O)C(=O)C1=C2O
InChIInChI=1S/C27H28N2O7S/c1-11(30)13-6-7-37-24(13)14-4-5-18(31)20-15(14)8-12-9-17-21(29(2)3)22(32)16(26(28)35)10-27(17,36)25(34)19(12)23(20)33/h4-7,12,17,21,31-33,36H,8-10H2,1-3H3,(H2,28,35)
InChIKeyYRKUZRPIWVOZPR-UHFFFAOYSA-N
MW524.60 g/mol
LogP2.72
Rot. Bonds4

About 7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (PubChem CID 118505040) has the molecular formula C27H28N2O7S and a molecular weight of 524.60 g/mol. Its IUPAC name is 7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
PubChem CID118505040
Molecular FormulaC27H28N2O7S
Molecular Weight524.60 g/mol
Exact Mass524.16
IUPAC Name7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
SMILESCC(=O)c1ccsc1-c1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)CC3(O)C(=O)C1=C2O
InChIInChI=1S/C27H28N2O7S/c1-11(30)13-6-7-37-24(13)14-4-5-18(31)20-15(14)8-12-9-17-21(29(2)3)22(32)16(26(28)35)10-27(17,36)25(34)19(12)23(20)33/h4-7,12,17,21,31-33,36H,8-10H2,1-3H3,(H2,28,35)
InChIKeyYRKUZRPIWVOZPR-UHFFFAOYSA-N
XLogP2.72
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505068
7-(cyclobutylidenemethyl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505032
(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 58077585
4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505073
4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(2-pyridin-3-ylethynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505059
(4S,4aR,5aR,12aR)-7-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476034
(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461437
(4R,4aS,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-5-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476445
4-[(6aS,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid
CID 137476254
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722250
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 58676791
ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate
CID 54703437

Frequently Asked Questions

What is the IUPAC name of 7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The IUPAC name of 7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (CID 118505040) is 7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for 7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The canonical SMILES for 7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide is CC(=O)c1ccsc1-c1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)CC3(O)C(=O)C1=C2O.
What is the InChIKey of 7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The InChIKey is YRKUZRPIWVOZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7S/c1-11(30)13-6-7-37-24(13)14-4-5-18(31)20-15(14)8-12-9-17-21(29(2)3)22(32)16(26(28)35)10-27(17,36)25(34)19(12)23(20)33/h4-7,12,17,21,31-33,36H,8-10H2,1-3H3,(H2,28,35).
What are the key properties of 7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide has a molecular weight of 524.60 g/mol, XLogP of 2.72, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 118505040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).