3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate

C29H28N2O6S — CID 169065588

IUPAC3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCSc1ccc2c(c1)Oc1ccccc1C2=C(C#N)C(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C29H28N2O6S/c1-18(2)28(33)35-13-7-15-38-20-10-11-22-25(16-20)37-24-9-6-5-8-21(24)26(22)23(17-30)27(32)31-12-14-36-29(34)19(3)4/h5-6,8-11,16H,1,3,7,12-15H2,2,4H3,(H,31,32)
InChIKeySFDWXPCJNSBYEG-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.95
Rot. Bonds11

About 3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate

3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate (PubChem CID 169065588) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is 3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate
PubChem CID169065588
Molecular FormulaC29H28N2O6S
Molecular Weight532.62 g/mol
Exact Mass532.17
IUPAC Name3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCSc1ccc2c(c1)Oc1ccccc1C2=C(C#N)C(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C29H28N2O6S/c1-18(2)28(33)35-13-7-15-38-20-10-11-22-25(16-20)37-24-9-6-5-8-21(24)26(22)23(17-30)27(32)31-12-14-36-29(34)19(3)4/h5-6,8-11,16H,1,3,7,12-15H2,2,4H3,(H,31,32)
InChIKeySFDWXPCJNSBYEG-UHFFFAOYSA-N
XLogP4.95
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 139451600
2-[[2-(10H-anthracen-9-ylidene)-2-cyanoacetyl]amino]ethyl 2-methylprop-2-enoate
CID 158492828
2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 139451594
3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate
CID 169065582
2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate
CID 155655947
2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 155655946
3-phenylsulfanylpropyl 2-methylprop-2-enoate
CID 140680016
2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate
CID 155655950
(2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide
CID 155434714
N-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid
CID 175345081
N-[2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl]-2-methylprop-2-enamide
CID 139451574
2-[3-[7-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propylsulfanyl]thianthren-2-yl]sulfanylpropoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 155283600

Frequently Asked Questions

What is the IUPAC name of 3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate?
The IUPAC name of 3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate (CID 169065588) is 3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCSc1ccc2c(c1)Oc1ccccc1C2=C(C#N)C(=O)NCCOC(=O)C(=C)C.
What is the InChIKey of 3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate?
The InChIKey is SFDWXPCJNSBYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-18(2)28(33)35-13-7-15-38-20-10-11-22-25(16-20)37-24-9-6-5-8-21(24)26(22)23(17-30)27(32)31-12-14-36-29(34)19(3)4/h5-6,8-11,16H,1,3,7,12-15H2,2,4H3,(H,31,32).
What are the key properties of 3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate?
3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate has a molecular weight of 532.62 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate is sourced from PubChem (CID 169065588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).