(4S,12aR)-9-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H34N6O10S2 — CID 54728612

IUPAC(4S,12aR)-9-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)Nc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C4CC2C3)s1
InChIInChI=1S/C29H34N6O10S2/c1-10-27(46-28(31-10)32-11(2)36)47(44,45)33-15-9-16(34(3)4)13-7-12-8-14-20(35(5)6)23(39)19(26(30)42)25(41)29(14,43)24(40)17(12)22(38)18(13)21(15)37/h9,12,14,20,33,37-38,41,43H,7-8H2,1-6H3,(H2,30,42)(H,31,32,36)/t12?,14?,20-,29-/m0/s1
InChIKeyBZSWDLFLVNICSO-UWYKSRFTSA-N
MW690.76 g/mol
LogP0.55
Rot. Bonds7

About (4S,12aR)-9-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-9-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54728612) has the molecular formula C29H34N6O10S2 and a molecular weight of 690.76 g/mol. Its IUPAC name is (4S,12aR)-9-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-9-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54728612
Molecular FormulaC29H34N6O10S2
Molecular Weight690.76 g/mol
Exact Mass690.18
IUPAC Name(4S,12aR)-9-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)Nc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C4CC2C3)s1
InChIInChI=1S/C29H34N6O10S2/c1-10-27(46-28(31-10)32-11(2)36)47(44,45)33-15-9-16(34(3)4)13-7-12-8-14-20(35(5)6)23(39)19(26(30)42)25(41)29(14,43)24(40)17(12)22(38)18(13)21(15)37/h9,12,14,20,33,37-38,41,43H,7-8H2,1-6H3,(H2,30,42)(H,31,32,36)/t12?,14?,20-,29-/m0/s1
InChIKeyBZSWDLFLVNICSO-UWYKSRFTSA-N
XLogP0.55
TPSA252.79 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.76
LogP ≤ 50.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-9-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-9-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54728612) is (4S,12aR)-9-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-9-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-9-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C4CC2C3)s1.
What is the InChIKey of (4S,12aR)-9-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is BZSWDLFLVNICSO-UWYKSRFTSA-N. The full InChI is InChI=1S/C29H34N6O10S2/c1-10-27(46-28(31-10)32-11(2)36)47(44,45)33-15-9-16(34(3)4)13-7-12-8-14-20(35(5)6)23(39)19(26(30)42)25(41)29(14,43)24(40)17(12)22(38)18(13)21(15)37/h9,12,14,20,33,37-38,41,43H,7-8H2,1-6H3,(H2,30,42)(H,31,32,36)/t12?,14?,20-,29-/m0/s1.
What are the key properties of (4S,12aR)-9-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-9-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 690.76 g/mol, XLogP of 0.55, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-9-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54728612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).