ethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide

C25H28N2O4S3 — CID 143761153

IUPACethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCNSc1cc(O)c2ccc3c(SO)cc(SO)c4ccc1c2c34.CC
InChIInChI=1S/C23H22N2O4S3.C2H6/c1-12(2)23(27)24-8-3-9-25-30-18-10-17(26)13-4-5-15-19(31-28)11-20(32-29)16-7-6-14(18)21(13)22(15)16;1-2/h4-7,10-11,25-26,28-29H,1,3,8-9H2,2H3,(H,24,27);1-2H3
InChIKeyQQSJTPQWAYZKSD-UHFFFAOYSA-N
MW516.71 g/mol
LogP7.13
Rot. Bonds9

About ethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide

ethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide (PubChem CID 143761153) has the molecular formula C25H28N2O4S3 and a molecular weight of 516.71 g/mol. Its IUPAC name is ethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Nameethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide
PubChem CID143761153
Molecular FormulaC25H28N2O4S3
Molecular Weight516.71 g/mol
Exact Mass516.12
IUPAC Nameethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCNSc1cc(O)c2ccc3c(SO)cc(SO)c4ccc1c2c34.CC
InChIInChI=1S/C23H22N2O4S3.C2H6/c1-12(2)23(27)24-8-3-9-25-30-18-10-17(26)13-4-5-15-19(31-28)11-20(32-29)16-7-6-14(18)21(13)22(15)16;1-2/h4-7,10-11,25-26,28-29H,1,3,8-9H2,2H3,(H,24,27);1-2H3
InChIKeyQQSJTPQWAYZKSD-UHFFFAOYSA-N
XLogP7.13
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 57.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide?
The IUPAC name of ethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide (CID 143761153) is ethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide.
What is the SMILES notation for ethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide?
The canonical SMILES for ethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCCNSc1cc(O)c2ccc3c(SO)cc(SO)c4ccc1c2c34.CC.
What is the InChIKey of ethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide?
The InChIKey is QQSJTPQWAYZKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S3.C2H6/c1-12(2)23(27)24-8-3-9-25-30-18-10-17(26)13-4-5-15-19(31-28)11-20(32-29)16-7-6-14(18)21(13)22(15)16;1-2/h4-7,10-11,25-26,28-29H,1,3,8-9H2,2H3,(H,24,27);1-2H3.
What are the key properties of ethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide?
ethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide has a molecular weight of 516.71 g/mol, XLogP of 7.13, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide is sourced from PubChem (CID 143761153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).