N-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[(6-methylsulfonyl-3-pyridinyl)amino]prop-1-ynyl]indol-4-amine

C24H28N4O4S2 — CID 130353197

IUPACN-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[(6-methylsulfonyl-3-pyridinyl)amino]prop-1-ynyl]indol-4-amine
SMILESCCn1c(C#CCNc2ccc(S(C)(=O)=O)nc2)cc2c(NC3CCS(=O)(=O)CC3)cccc21
InChIInChI=1S/C24H28N4O4S2/c1-3-28-20(6-5-13-25-19-9-10-24(26-17-19)33(2,29)30)16-21-22(7-4-8-23(21)28)27-18-11-14-34(31,32)15-12-18/h4,7-10,16-18,25,27H,3,11-15H2,1-2H3
InChIKeyRYTGYBVCSRULIZ-UHFFFAOYSA-N
MW500.65 g/mol
LogP2.91
Rot. Bonds6

About N-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[(6-methylsulfonyl-3-pyridinyl)amino]prop-1-ynyl]indol-4-amine

N-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[(6-methylsulfonyl-3-pyridinyl)amino]prop-1-ynyl]indol-4-amine (PubChem CID 130353197) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[(6-methylsulfonyl-3-pyridinyl)amino]prop-1-ynyl]indol-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[(6-methylsulfonyl-3-pyridinyl)amino]prop-1-ynyl]indol-4-amine
PubChem CID130353197
Molecular FormulaC24H28N4O4S2
Molecular Weight500.65 g/mol
Exact Mass500.16
IUPAC NameN-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[(6-methylsulfonyl-3-pyridinyl)amino]prop-1-ynyl]indol-4-amine
SMILESCCn1c(C#CCNc2ccc(S(C)(=O)=O)nc2)cc2c(NC3CCS(=O)(=O)CC3)cccc21
InChIInChI=1S/C24H28N4O4S2/c1-3-28-20(6-5-13-25-19-9-10-24(26-17-19)33(2,29)30)16-21-22(7-4-8-23(21)28)27-18-11-14-34(31,32)15-12-18/h4,7-10,16-18,25,27H,3,11-15H2,1-2H3
InChIKeyRYTGYBVCSRULIZ-UHFFFAOYSA-N
XLogP2.91
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 165372912
5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide
CID 130338411
2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile
CID 130338226
N-(1,1-dioxothian-4-yl)-2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130338413
N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130357835
2-[5-[3-[1-(cyanomethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
CID 130338175
2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337986
N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide
CID 170381118
4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 165373042
4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide
CID 130353048
2-[5-[3-[4-[[1-(cyanomethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
CID 130338022
4-N,4-N-dimethyl-1-N-[2-[3-[[6-(2-methylbut-3-yn-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine
CID 162606187

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[(6-methylsulfonyl-3-pyridinyl)amino]prop-1-ynyl]indol-4-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[(6-methylsulfonyl-3-pyridinyl)amino]prop-1-ynyl]indol-4-amine (CID 130353197) is N-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[(6-methylsulfonyl-3-pyridinyl)amino]prop-1-ynyl]indol-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[(6-methylsulfonyl-3-pyridinyl)amino]prop-1-ynyl]indol-4-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[(6-methylsulfonyl-3-pyridinyl)amino]prop-1-ynyl]indol-4-amine is CCn1c(C#CCNc2ccc(S(C)(=O)=O)nc2)cc2c(NC3CCS(=O)(=O)CC3)cccc21.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[(6-methylsulfonyl-3-pyridinyl)amino]prop-1-ynyl]indol-4-amine?
The InChIKey is RYTGYBVCSRULIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-3-28-20(6-5-13-25-19-9-10-24(26-17-19)33(2,29)30)16-21-22(7-4-8-23(21)28)27-18-11-14-34(31,32)15-12-18/h4,7-10,16-18,25,27H,3,11-15H2,1-2H3.
What are the key properties of N-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[(6-methylsulfonyl-3-pyridinyl)amino]prop-1-ynyl]indol-4-amine?
N-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[(6-methylsulfonyl-3-pyridinyl)amino]prop-1-ynyl]indol-4-amine has a molecular weight of 500.65 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[(6-methylsulfonyl-3-pyridinyl)amino]prop-1-ynyl]indol-4-amine is sourced from PubChem (CID 130353197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).