dithiophen-2-ylmethanone;3,3-dithiophen-2-ylprop-2-enoic acid;ethyl 3,3-dithiophen-2-ylprop-2-enoate;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylpropan-1-amine;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylprop-2-enamide

C67H70N4O8S10 — CID 158059641

IUPACdithiophen-2-ylmethanone;3,3-dithiophen-2-ylprop-2-enoic acid;ethyl 3,3-dithiophen-2-ylprop-2-enoate;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylpropan-1-amine;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylprop-2-enamide
SMILESCCOC(=O)C=C(c1cccs1)c1cccs1.O=C(C=C(c1cccs1)c1cccs1)NCCN1CCOCC1.O=C(O)C=C(c1cccs1)c1cccs1.O=C(c1cccs1)c1cccs1.c1csc(C(CCNCCN2CCOCC2)c2cccs2)c1
InChIInChI=1S/C17H20N2O2S2.C17H24N2OS2.C13H12O2S2.C11H8O2S2.C9H6OS2/c20-17(18-5-6-19-7-9-21-10-8-19)13-14(15-3-1-11-22-15)16-4-2-12-23-16;1-3-16(21-13-1)15(17-4-2-14-22-17)5-6-18-7-8-19-9-11-20-12-10-19;1-2-15-13(14)9-10(11-5-3-7-16-11)12-6-4-8-17-12;12-11(13)7-8(9-3-1-5-14-9)10-4-2-6-15-10;10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-4,11-13H,5-10H2,(H,18,20);1-4,13-15,18H,5-12H2;3-9H,2H2,1H3;1-7H,(H,12,13);1-6H
InChIKeyFKMFVBARNBZHLD-UHFFFAOYSA-N
MW1379.99 g/mol
LogP16.11
Rot. Bonds23

About dithiophen-2-ylmethanone;3,3-dithiophen-2-ylprop-2-enoic acid;ethyl 3,3-dithiophen-2-ylprop-2-enoate;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylpropan-1-amine;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylprop-2-enamide

dithiophen-2-ylmethanone;3,3-dithiophen-2-ylprop-2-enoic acid;ethyl 3,3-dithiophen-2-ylprop-2-enoate;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylpropan-1-amine;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylprop-2-enamide (PubChem CID 158059641) has the molecular formula C67H70N4O8S10 and a molecular weight of 1379.99 g/mol. Its IUPAC name is dithiophen-2-ylmethanone;3,3-dithiophen-2-ylprop-2-enoic acid;ethyl 3,3-dithiophen-2-ylprop-2-enoate;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylpropan-1-amine;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Namedithiophen-2-ylmethanone;3,3-dithiophen-2-ylprop-2-enoic acid;ethyl 3,3-dithiophen-2-ylprop-2-enoate;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylpropan-1-amine;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylprop-2-enamide
PubChem CID158059641
Molecular FormulaC67H70N4O8S10
Molecular Weight1379.99 g/mol
Exact Mass1378.24
IUPAC Namedithiophen-2-ylmethanone;3,3-dithiophen-2-ylprop-2-enoic acid;ethyl 3,3-dithiophen-2-ylprop-2-enoate;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylpropan-1-amine;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylprop-2-enamide
SMILESCCOC(=O)C=C(c1cccs1)c1cccs1.O=C(C=C(c1cccs1)c1cccs1)NCCN1CCOCC1.O=C(O)C=C(c1cccs1)c1cccs1.O=C(c1cccs1)c1cccs1.c1csc(C(CCNCCN2CCOCC2)c2cccs2)c1
InChIInChI=1S/C17H20N2O2S2.C17H24N2OS2.C13H12O2S2.C11H8O2S2.C9H6OS2/c20-17(18-5-6-19-7-9-21-10-8-19)13-14(15-3-1-11-22-15)16-4-2-12-23-16;1-3-16(21-13-1)15(17-4-2-14-22-17)5-6-18-7-8-19-9-11-20-12-10-19;1-2-15-13(14)9-10(11-5-3-7-16-11)12-6-4-8-17-12;12-11(13)7-8(9-3-1-5-14-9)10-4-2-6-15-10;10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-4,11-13H,5-10H2,(H,18,20);1-4,13-15,18H,5-12H2;3-9H,2H2,1H3;1-7H,(H,12,13);1-6H
InChIKeyFKMFVBARNBZHLD-UHFFFAOYSA-N
XLogP16.11
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.99
LogP ≤ 516.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze dithiophen-2-ylmethanone;3,3-dithiophen-2-ylprop-2-enoic acid;ethyl 3,3-dithiophen-2-ylprop-2-enoate;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylpropan-1-amine;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dithiophen-2-ylmethanone;3,3-dithiophen-2-ylprop-2-enoic acid;ethyl 3,3-dithiophen-2-ylprop-2-enoate;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylpropan-1-amine;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylprop-2-enamide?
The IUPAC name of dithiophen-2-ylmethanone;3,3-dithiophen-2-ylprop-2-enoic acid;ethyl 3,3-dithiophen-2-ylprop-2-enoate;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylpropan-1-amine;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylprop-2-enamide (CID 158059641) is dithiophen-2-ylmethanone;3,3-dithiophen-2-ylprop-2-enoic acid;ethyl 3,3-dithiophen-2-ylprop-2-enoate;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylpropan-1-amine;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylprop-2-enamide.
What is the SMILES notation for dithiophen-2-ylmethanone;3,3-dithiophen-2-ylprop-2-enoic acid;ethyl 3,3-dithiophen-2-ylprop-2-enoate;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylpropan-1-amine;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylprop-2-enamide?
The canonical SMILES for dithiophen-2-ylmethanone;3,3-dithiophen-2-ylprop-2-enoic acid;ethyl 3,3-dithiophen-2-ylprop-2-enoate;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylpropan-1-amine;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylprop-2-enamide is CCOC(=O)C=C(c1cccs1)c1cccs1.O=C(C=C(c1cccs1)c1cccs1)NCCN1CCOCC1.O=C(O)C=C(c1cccs1)c1cccs1.O=C(c1cccs1)c1cccs1.c1csc(C(CCNCCN2CCOCC2)c2cccs2)c1.
What is the InChIKey of dithiophen-2-ylmethanone;3,3-dithiophen-2-ylprop-2-enoic acid;ethyl 3,3-dithiophen-2-ylprop-2-enoate;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylpropan-1-amine;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylprop-2-enamide?
The InChIKey is FKMFVBARNBZHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2.C17H24N2OS2.C13H12O2S2.C11H8O2S2.C9H6OS2/c20-17(18-5-6-19-7-9-21-10-8-19)13-14(15-3-1-11-22-15)16-4-2-12-23-16;1-3-16(21-13-1)15(17-4-2-14-22-17)5-6-18-7-8-19-9-11-20-12-10-19;1-2-15-13(14)9-10(11-5-3-7-16-11)12-6-4-8-17-12;12-11(13)7-8(9-3-1-5-14-9)10-4-2-6-15-10;10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-4,11-13H,5-10H2,(H,18,20);1-4,13-15,18H,5-12H2;3-9H,2H2,1H3;1-7H,(H,12,13);1-6H.
What are the key properties of dithiophen-2-ylmethanone;3,3-dithiophen-2-ylprop-2-enoic acid;ethyl 3,3-dithiophen-2-ylprop-2-enoate;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylpropan-1-amine;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylprop-2-enamide?
dithiophen-2-ylmethanone;3,3-dithiophen-2-ylprop-2-enoic acid;ethyl 3,3-dithiophen-2-ylprop-2-enoate;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylpropan-1-amine;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylprop-2-enamide has a molecular weight of 1379.99 g/mol, XLogP of 16.11, 23 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dithiophen-2-ylmethanone;3,3-dithiophen-2-ylprop-2-enoic acid;ethyl 3,3-dithiophen-2-ylprop-2-enoate;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylpropan-1-amine;N-(2-morpholin-4-ylethyl)-3,3-dithiophen-2-ylprop-2-enamide is sourced from PubChem (CID 158059641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).