ethyl N-[2-[(3-cyano-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate

C14H11F6N3O2S — CID 22217312

IUPACethyl N-[2-[(3-cyano-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
SMILESCCOC(=O)NC(Nc1sc2c(c1C#N)CC=C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H11F6N3O2S/c1-2-25-11(24)23-12(13(15,16)17,14(18,19)20)22-10-8(6-21)7-4-3-5-9(7)26-10/h3,5,22H,2,4H2,1H3,(H,23,24)
InChIKeyXWUSVVTVIRBKME-UHFFFAOYSA-N
MW399.32 g/mol
LogP4.17
Rot. Bonds4

About ethyl N-[2-[(3-cyano-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate

ethyl N-[2-[(3-cyano-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate (PubChem CID 22217312) has the molecular formula C14H11F6N3O2S and a molecular weight of 399.32 g/mol. Its IUPAC name is ethyl N-[2-[(3-cyano-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(3-cyano-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
PubChem CID22217312
Molecular FormulaC14H11F6N3O2S
Molecular Weight399.32 g/mol
Exact Mass399.05
IUPAC Nameethyl N-[2-[(3-cyano-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
SMILESCCOC(=O)NC(Nc1sc2c(c1C#N)CC=C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H11F6N3O2S/c1-2-25-11(24)23-12(13(15,16)17,14(18,19)20)22-10-8(6-21)7-4-3-5-9(7)26-10/h3,5,22H,2,4H2,1H3,(H,23,24)
InChIKeyXWUSVVTVIRBKME-UHFFFAOYSA-N
XLogP4.17
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 7129809
ethyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
CID 621493
ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 3773745
ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate
CID 2264269
ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-4-carbonylamino)propanoate
CID 4143184
N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide
CID 3708640
ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 658359
N-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide
CID 571633
methyl (2R)-2-acetamido-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate
CID 7277630
ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate
CID 64591088
ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 56691280
ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate
CID 134654799

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(3-cyano-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The IUPAC name of ethyl N-[2-[(3-cyano-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate (CID 22217312) is ethyl N-[2-[(3-cyano-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[2-[(3-cyano-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The canonical SMILES for ethyl N-[2-[(3-cyano-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate is CCOC(=O)NC(Nc1sc2c(c1C#N)CC=C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl N-[2-[(3-cyano-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The InChIKey is XWUSVVTVIRBKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6N3O2S/c1-2-25-11(24)23-12(13(15,16)17,14(18,19)20)22-10-8(6-21)7-4-3-5-9(7)26-10/h3,5,22H,2,4H2,1H3,(H,23,24).
What are the key properties of ethyl N-[2-[(3-cyano-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
ethyl N-[2-[(3-cyano-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate has a molecular weight of 399.32 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(3-cyano-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate is sourced from PubChem (CID 22217312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).