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

C30H32N4O7S — CID 88960466

IUPACS-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
SMILESCN(C)c1cc(NC(=O)Sc2ccccc2)c(O)c2c1CC1CC3C(C(=O)C(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C30H32N4O7S/c1-33(2)18-12-17(32-30(41)42-14-8-6-5-7-9-14)24(35)20-15(18)10-13-11-16-21(26(37)19(13)25(20)36)27(38)22(29(31)40)28(39)23(16)34(3)4/h5-9,12-13,16,21,23,35-36,39H,10-11H2,1-4H3,(H2,31,40)(H,32,41)/t13?,16?,21?,23-/m0/s1
InChIKeyCVXGWYFKKVSKCO-DSMPKCFASA-N
MW592.67 g/mol
LogP3.24
Rot. Bonds5

About 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

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 (PubChem CID 88960466) has the molecular formula C30H32N4O7S and a molecular weight of 592.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-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
PubChem CID88960466
Molecular FormulaC30H32N4O7S
Molecular Weight592.67 g/mol
Exact Mass592.20
IUPAC NameS-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
SMILESCN(C)c1cc(NC(=O)Sc2ccccc2)c(O)c2c1CC1CC3C(C(=O)C(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C30H32N4O7S/c1-33(2)18-12-17(32-30(41)42-14-8-6-5-7-9-14)24(35)20-15(18)10-13-11-16-21(26(37)19(13)25(20)36)27(38)22(29(31)40)28(39)23(16)34(3)4/h5-9,12-13,16,21,23,35-36,39H,10-11H2,1-4H3,(H2,31,40)(H,32,41)/t13?,16?,21?,23-/m0/s1
InChIKeyCVXGWYFKKVSKCO-DSMPKCFASA-N
XLogP3.24
TPSA173.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.67
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 77492988
9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
CID 77469106
4,7-bis(dimethylamino)-3,10,11-trihydroxy-9-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 147551599
(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 154504886
(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
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
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002
9-(2-amino-2-methyl-3-phenylpropyl)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 71104245
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
(4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
CID 163728857
(4R,4aS,5aR,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 131634028
(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-[(7S)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamothioate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1cc(NC(=O)Sc2ccccc2)c(O)c2c1CC1CC3C(C(=O)C(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O.
What is the InChIKey of 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?
The InChIKey is CVXGWYFKKVSKCO-DSMPKCFASA-N. The full InChI is InChI=1S/C30H32N4O7S/c1-33(2)18-12-17(32-30(41)42-14-8-6-5-7-9-14)24(35)20-15(18)10-13-11-16-21(26(37)19(13)25(20)36)27(38)22(29(31)40)28(39)23(16)34(3)4/h5-9,12-13,16,21,23,35-36,39H,10-11H2,1-4H3,(H2,31,40)(H,32,41)/t13?,16?,21?,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 592.67 g/mol, XLogP of 3.24, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88960466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).