S-phenyl N-[(5aR)-9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-6-imino-8,11-dioxo-5a,6a,7,10a-tetrahydro-5H-tetracen-2-yl]carbamothioate

C28H26N4O7S — CID 138512199

IUPACS-phenyl N-[(5aR)-9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-6-imino-8,11-dioxo-5a,6a,7,10a-tetrahydro-5H-tetracen-2-yl]carbamothioate
SMILES[H]/N=C1\C2CC(=O)C(C(N)=O)=C(O)C2C(=O)C2=C(O)c3c(O)c(NC(=O)Sc4ccccc4)cc(N(C)C)c3C[C@H]21
InChIInChI=1S/C28H26N4O7S/c1-32(2)16-10-15(31-28(39)40-11-6-4-3-5-7-11)23(34)18-12(16)8-13-19(24(18)35)25(36)20-14(22(13)29)9-17(33)21(26(20)37)27(30)38/h3-7,10,13-14,20,29,34-35,37H,8-9H2,1-2H3,(H2,30,38)(H,31,39)/b29-22-/t13-,14?,20?/m1/s1
InChIKeyMIOIAARXMVQKRH-ARGYIVAZSA-N
MW562.60 g/mol
LogP3.33
Rot. Bonds4

About S-phenyl N-[(5aR)-9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-6-imino-8,11-dioxo-5a,6a,7,10a-tetrahydro-5H-tetracen-2-yl]carbamothioate

S-phenyl N-[(5aR)-9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-6-imino-8,11-dioxo-5a,6a,7,10a-tetrahydro-5H-tetracen-2-yl]carbamothioate (PubChem CID 138512199) has the molecular formula C28H26N4O7S and a molecular weight of 562.60 g/mol. Its IUPAC name is S-phenyl N-[(5aR)-9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-6-imino-8,11-dioxo-5a,6a,7,10a-tetrahydro-5H-tetracen-2-yl]carbamothioate.

Molecular Properties

Compound NameS-phenyl N-[(5aR)-9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-6-imino-8,11-dioxo-5a,6a,7,10a-tetrahydro-5H-tetracen-2-yl]carbamothioate
PubChem CID138512199
Molecular FormulaC28H26N4O7S
Molecular Weight562.60 g/mol
Exact Mass562.15
IUPAC NameS-phenyl N-[(5aR)-9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-6-imino-8,11-dioxo-5a,6a,7,10a-tetrahydro-5H-tetracen-2-yl]carbamothioate
SMILES[H]/N=C1\C2CC(=O)C(C(N)=O)=C(O)C2C(=O)C2=C(O)c3c(O)c(NC(=O)Sc4ccccc4)cc(N(C)C)c3C[C@H]21
InChIInChI=1S/C28H26N4O7S/c1-32(2)16-10-15(31-28(39)40-11-6-4-3-5-7-11)23(34)18-12(16)8-13-19(24(18)35)25(36)20-14(22(13)29)9-17(33)21(26(20)37)27(30)38/h3-7,10,13-14,20,29,34-35,37H,8-9H2,1-2H3,(H2,30,38)(H,31,39)/b29-22-/t13-,14?,20?/m1/s1
InChIKeyMIOIAARXMVQKRH-ARGYIVAZSA-N
XLogP3.33
TPSA194.11 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 53.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-phenyl N-[(5aR)-9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-6-imino-8,11-dioxo-5a,6a,7,10a-tetrahydro-5H-tetracen-2-yl]carbamothioate with MolForge

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Related Compounds

S-phenyl N-[(7S)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamothioate
CID 88960466
S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate
CID 137476498
(4-bromophenyl) N-[9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamate
CID 138512165
4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 77492988
(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 138512096
9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid
CID 166899144
9-[[(4-acetylphenyl)carbamoylamino]methyl]-7-(dimethylamino)-3,10,11-trihydroxy-4-imino-1,12-dioxo-5,5a,6,12a-tetrahydro-4aH-tetracene-2-carboxamide
CID 138512159
7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(3-oxo-3-phenylpropyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722649
(4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol
CID 54735840
(4aS,5aR,12aR)-9-[(N'-benzylcarbamimidoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59979752
ethyl N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 54720879
(4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163593987

Frequently Asked Questions

What is the IUPAC name of S-phenyl N-[(5aR)-9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-6-imino-8,11-dioxo-5a,6a,7,10a-tetrahydro-5H-tetracen-2-yl]carbamothioate?
The IUPAC name of S-phenyl N-[(5aR)-9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-6-imino-8,11-dioxo-5a,6a,7,10a-tetrahydro-5H-tetracen-2-yl]carbamothioate (CID 138512199) is S-phenyl N-[(5aR)-9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-6-imino-8,11-dioxo-5a,6a,7,10a-tetrahydro-5H-tetracen-2-yl]carbamothioate.
What is the SMILES notation for S-phenyl N-[(5aR)-9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-6-imino-8,11-dioxo-5a,6a,7,10a-tetrahydro-5H-tetracen-2-yl]carbamothioate?
The canonical SMILES for S-phenyl N-[(5aR)-9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-6-imino-8,11-dioxo-5a,6a,7,10a-tetrahydro-5H-tetracen-2-yl]carbamothioate is [H]/N=C1\C2CC(=O)C(C(N)=O)=C(O)C2C(=O)C2=C(O)c3c(O)c(NC(=O)Sc4ccccc4)cc(N(C)C)c3C[C@H]21.
What is the InChIKey of S-phenyl N-[(5aR)-9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-6-imino-8,11-dioxo-5a,6a,7,10a-tetrahydro-5H-tetracen-2-yl]carbamothioate?
The InChIKey is MIOIAARXMVQKRH-ARGYIVAZSA-N. The full InChI is InChI=1S/C28H26N4O7S/c1-32(2)16-10-15(31-28(39)40-11-6-4-3-5-7-11)23(34)18-12(16)8-13-19(24(18)35)25(36)20-14(22(13)29)9-17(33)21(26(20)37)27(30)38/h3-7,10,13-14,20,29,34-35,37H,8-9H2,1-2H3,(H2,30,38)(H,31,39)/b29-22-/t13-,14?,20?/m1/s1.
What are the key properties of S-phenyl N-[(5aR)-9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-6-imino-8,11-dioxo-5a,6a,7,10a-tetrahydro-5H-tetracen-2-yl]carbamothioate?
S-phenyl N-[(5aR)-9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-6-imino-8,11-dioxo-5a,6a,7,10a-tetrahydro-5H-tetracen-2-yl]carbamothioate has a molecular weight of 562.60 g/mol, XLogP of 3.33, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl N-[(5aR)-9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-6-imino-8,11-dioxo-5a,6a,7,10a-tetrahydro-5H-tetracen-2-yl]carbamothioate is sourced from PubChem (CID 138512199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).