methyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate

C13H13F6N3O3S — CID 4144769

IUPACmethyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
SMILESCOC(=O)NC(Nc1sc2c(c1C(N)=O)CCC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6N3O3S/c1-25-10(24)22-11(12(14,15)16,13(17,18)19)21-9-7(8(20)23)5-3-2-4-6(5)26-9/h21H,2-4H2,1H3,(H2,20,23)(H,22,24)
InChIKeyXMGYJVVHTUUIQE-UHFFFAOYSA-N
MW405.32 g/mol
LogP2.92
Rot. Bonds4

About methyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate

methyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate (PubChem CID 4144769) has the molecular formula C13H13F6N3O3S and a molecular weight of 405.32 g/mol. Its IUPAC name is methyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
PubChem CID4144769
Molecular FormulaC13H13F6N3O3S
Molecular Weight405.32 g/mol
Exact Mass405.06
IUPAC Namemethyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
SMILESCOC(=O)NC(Nc1sc2c(c1C(N)=O)CCC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6N3O3S/c1-25-10(24)22-11(12(14,15)16,13(17,18)19)21-9-7(8(20)23)5-3-2-4-6(5)26-9/h21H,2-4H2,1H3,(H2,20,23)(H,22,24)
InChIKeyXMGYJVVHTUUIQE-UHFFFAOYSA-N
XLogP2.92
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The IUPAC name of methyl 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 4144769) is methyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The canonical SMILES for methyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate is COC(=O)NC(Nc1sc2c(c1C(N)=O)CCC2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The InChIKey is XMGYJVVHTUUIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6N3O3S/c1-25-10(24)22-11(12(14,15)16,13(17,18)19)21-9-7(8(20)23)5-3-2-4-6(5)26-9/h21H,2-4H2,1H3,(H2,20,23)(H,22,24).
What are the key properties of methyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
methyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate has a molecular weight of 405.32 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate is sourced from PubChem (CID 4144769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).